1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine

C282H395BrClF7N26O7S — CID 159262124

IUPAC1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
SMILESC.C.C.C.C.C.C.C.C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(N)cn1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc[n+]([O-])c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)nc1.CC(C)c1ncc(N(C)C)cn1.CCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cc1O.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ncc(C(C)C)cn1
InChIInChI=1S/C14H16.C13H14.2C11H14N2.C11H13N.C11H12S.2C10H12N2.C10H15NO.2C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.C9H15N3.3C9H13NO.2C9H13N.C8H9F3N2.2C8H12N2.C8H11NO.9CH4/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-10-5-8(6-11-9)12(3)4;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-4-3-5-9(10)6-8;;;;;;;;;/h4-10H,1-3H3;3-10H,1-2H3;2*4-8H,1-3H3;3-8,12H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);5-8H,4H2,1-3H3;2*4-7,11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;5-7H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);2*4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3;9*1H4
InChIKeyKWQKOUSFTBPIEX-UHFFFAOYSA-N
MW4541.85 g/mol
LogP83.08
Rot. Bonds32

About 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 159262124) has the molecular formula C282H395BrClF7N26O7S and a molecular weight of 4541.85 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
PubChem CID159262124
Molecular FormulaC282H395BrClF7N26O7S
Molecular Weight4541.85 g/mol
Exact Mass4536.98
IUPAC Name1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
SMILESC.C.C.C.C.C.C.C.C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(N)cn1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc[n+]([O-])c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)nc1.CC(C)c1ncc(N(C)C)cn1.CCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cc1O.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ncc(C(C)C)cn1
InChIInChI=1S/C14H16.C13H14.2C11H14N2.C11H13N.C11H12S.2C10H12N2.C10H15NO.2C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.C9H15N3.3C9H13NO.2C9H13N.C8H9F3N2.2C8H12N2.C8H11NO.9CH4/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-10-5-8(6-11-9)12(3)4;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-4-3-5-9(10)6-8;;;;;;;;;/h4-10H,1-3H3;3-10H,1-2H3;2*4-8H,1-3H3;3-8,12H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);5-8H,4H2,1-3H3;2*4-7,11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;5-7H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);2*4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3;9*1H4
InChIKeyKWQKOUSFTBPIEX-UHFFFAOYSA-N
XLogP83.08
TPSA438.39 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms325
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004541.85
LogP ≤ 583.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylisoquinoline;2-methyl-5-propan-2-ylpyrazine;bis(3-methyl-5-propan-2-ylpyridine);4-methyl-3-propan-2-ylpyridine;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;2-propan-2-ylpyrimidin-5-amine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 157408430
3-bromo-5-propan-2-ylpyridine;3-chloro-5-propan-2-ylpyridine;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;3-fluoro-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylisoquinoline;2-methyl-5-propan-2-ylpyrazine;bis(3-methyl-5-propan-2-ylpyridine);4-methyl-3-propan-2-ylpyridine;2-methyl-5-propan-2-yl-1H-pyridin-4-one;2-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indene;4-propan-2-ylisoquinoline;2-propan-2-ylpyrimidin-5-amine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 158108063

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine (CID 159262124) is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine is C.C.C.C.C.C.C.C.C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(N)cn1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc[n+]([O-])c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)nc1.CC(C)c1ncc(N(C)C)cn1.CCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cc1O.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ncc(C(C)C)cn1.
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
The InChIKey is KWQKOUSFTBPIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C13H14.2C11H14N2.C11H13N.C11H12S.2C10H12N2.C10H15NO.2C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.C9H15N3.3C9H13NO.2C9H13N.C8H9F3N2.2C8H12N2.C8H11NO.9CH4/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-10-5-8(6-11-9)12(3)4;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-4-3-5-9(10)6-8;;;;;;;;;/h4-10H,1-3H3;3-10H,1-2H3;2*4-8H,1-3H3;3-8,12H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);5-8H,4H2,1-3H3;2*4-7,11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;5-7H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);2*4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3;9*1H4.
What are the key properties of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 4541.85 g/mol, XLogP of 83.08, 32 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylindazole;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;6-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzothiophene;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159262124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).