1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene

C281H370Cl6F7N5O21S — CID 158335246

IUPAC1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESCC(=O)c1cccc(C(C)C)c1.CC(C)c1cc(Cl)cc(C(C)(C)C)c1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C(=O)O)c(Cl)c1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)c(C(=O)O)c1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CNC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccc(C(C)C)cc1.COc1cc(CO)cc(C(C)C)c1.COc1ccc(C(C)C)c(C)c1.COc1ccc(C(C)C)c(Cl)c1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cn1.COc1cccc(C(C)C)c1.COc1ncc(C(C)C)cc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H19Cl.C12H18.C11H15NO.C11H16O2.C11H14O2.C11H16O.C11H14O.C10H11ClO2.C10H13ClO.C10H13Cl.C10H11F3O.C10H11FO2.C10H11N.C10H14O2S.C10H12O2.2C10H14O.3C10H14.2C9H11Cl.C9H12FNO.2C9H11F.C9H13NO.C9H12.C8H11N/c1-9(2)10-6-11(13(3,4)5)8-12(14)7-10;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-5-4-6-10(7-9)11(13)12-3;1-8(2)10-4-9(7-12)5-11(6-10)13-3;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)10-5-4-6-11(7-10)9(3)12;1-6(2)7-3-4-8(10(12)13)9(11)5-7;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-4-8(10)9(12-3)11-5-7;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-5-9(11-3)10-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8/h6-9H,1-5H3;5-10H,1-4H3;4-8H,1-3H3,(H,12,13);4-6,8,12H,7H2,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3-6H,1-2H3,(H,12,13);4-7H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3,(H,12,13);3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;4-6H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3
InChIKeyGQMQDFOLADDQBS-UHFFFAOYSA-N
MW4531.84 g/mol
LogP83.47
Rot. Bonds45

About 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene

1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene (PubChem CID 158335246) has the molecular formula C281H370Cl6F7N5O21S and a molecular weight of 4531.84 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
PubChem CID158335246
Molecular FormulaC281H370Cl6F7N5O21S
Molecular Weight4531.84 g/mol
Exact Mass4525.58
IUPAC Name1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESCC(=O)c1cccc(C(C)C)c1.CC(C)c1cc(Cl)cc(C(C)(C)C)c1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C(=O)O)c(Cl)c1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)c(C(=O)O)c1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CNC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccc(C(C)C)cc1.COc1cc(CO)cc(C(C)C)c1.COc1ccc(C(C)C)c(C)c1.COc1ccc(C(C)C)c(Cl)c1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cn1.COc1cccc(C(C)C)c1.COc1ncc(C(C)C)cc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H19Cl.C12H18.C11H15NO.C11H16O2.C11H14O2.C11H16O.C11H14O.C10H11ClO2.C10H13ClO.C10H13Cl.C10H11F3O.C10H11FO2.C10H11N.C10H14O2S.C10H12O2.2C10H14O.3C10H14.2C9H11Cl.C9H12FNO.2C9H11F.C9H13NO.C9H12.C8H11N/c1-9(2)10-6-11(13(3,4)5)8-12(14)7-10;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-5-4-6-10(7-9)11(13)12-3;1-8(2)10-4-9(7-12)5-11(6-10)13-3;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)10-5-4-6-11(7-10)9(3)12;1-6(2)7-3-4-8(10(12)13)9(11)5-7;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-4-8(10)9(12-3)11-5-7;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-5-9(11-3)10-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8/h6-9H,1-5H3;5-10H,1-4H3;4-8H,1-3H3,(H,12,13);4-6,8,12H,7H2,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3-6H,1-2H3,(H,12,13);4-7H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3,(H,12,13);3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;4-6H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3
InChIKeyGQMQDFOLADDQBS-UHFFFAOYSA-N
XLogP83.47
TPSA375.04 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms321
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004531.84
LogP ≤ 583.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene with MolForge

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Related Compounds

CID 158563039
CID 158563039
CID 159190145
CID 159190145
1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
CID 160254948
CID 161053253
CID 161053253
1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 161616890
1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-dimethoxy-5-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 161628331
1-tert-butyl-3-chloro-5-propan-2-ylbenzene;3-chloro-2-methoxy-5-propan-2-ylpyridine;1-chloro-2-propan-2-ylbenzene;cumene;1,2-difluoro-4-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylbenzamide;2,4-di(propan-2-yl)pyridine;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzamide;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanamine;3-propan-2-ylpyridine
CID 157147286
Carbon dioxide;2-chloro-4-fluoro-1-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;3-chloro-4-propan-2-ylphenol;cyclopropyl-(3-fluoro-4-propan-2-ylphenyl)methanone;2,4-difluoro-1-propan-2-ylbenzene;(2,5-difluoro-4-propan-2-ylphenyl)methanol;3,5-difluoro-2-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-(methoxymethyl)-1-propan-2-ylbenzene;bis(2-fluoro-4-methoxy-1-propan-2-ylbenzene);2-fluoro-4-methyl-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;5-fluoro-2-propan-2-ylbenzonitrile;(3-fluoro-4-propan-2-ylphenyl)methanol;1-isocyano-4-propan-2-ylbenzene;methyl 3-fluoro-4-propan-2-ylbenzoate;1-propan-2-yl-4-propylbenzene
CID 160275662

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene (CID 158335246) is 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene is CC(=O)c1cccc(C(C)C)c1.CC(C)c1cc(Cl)cc(C(C)(C)C)c1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C(=O)O)c(Cl)c1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)c(C(=O)O)c1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CNC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccc(C(C)C)cc1.COc1cc(CO)cc(C(C)C)c1.COc1ccc(C(C)C)c(C)c1.COc1ccc(C(C)C)c(Cl)c1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cn1.COc1cccc(C(C)C)c1.COc1ncc(C(C)C)cc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The InChIKey is GQMQDFOLADDQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl.C12H18.C11H15NO.C11H16O2.C11H14O2.C11H16O.C11H14O.C10H11ClO2.C10H13ClO.C10H13Cl.C10H11F3O.C10H11FO2.C10H11N.C10H14O2S.C10H12O2.2C10H14O.3C10H14.2C9H11Cl.C9H12FNO.2C9H11F.C9H13NO.C9H12.C8H11N/c1-9(2)10-6-11(13(3,4)5)8-12(14)7-10;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-5-4-6-10(7-9)11(13)12-3;1-8(2)10-4-9(7-12)5-11(6-10)13-3;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)10-5-4-6-11(7-10)9(3)12;1-6(2)7-3-4-8(10(12)13)9(11)5-7;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-4-8(10)9(12-3)11-5-7;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-5-9(11-3)10-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8/h6-9H,1-5H3;5-10H,1-4H3;4-8H,1-3H3,(H,12,13);4-6,8,12H,7H2,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3-6H,1-2H3,(H,12,13);4-7H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3,(H,12,13);3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;4-6H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3.
What are the key properties of 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene has a molecular weight of 4531.84 g/mol, XLogP of 83.47, 45 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-5-propan-2-ylbenzene;2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzoic acid;cumene;1,3-di(propan-2-yl)benzene;3-fluoro-2-methoxy-5-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzoic acid;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(3-methoxy-5-propan-2-ylphenyl)methanol;2-methoxy-5-propan-2-ylpyridine;N-methyl-3-propan-2-ylbenzamide;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 158335246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).