1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene

C236H341Cl5F16N6O6 — CID 158446095

IUPAC1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CNc2ccccc2C1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)c(F)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(OC(C)(C)C)cc1.CC(C)c1ccc2c(c1)CCNC2.CC(C)c1cccc2c1CCNC2.CC(C)c1cccc2cnccc12.CC(C)c1cncc2ccccc12.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20O.2C12H17N.C12H13N.C12H17N.C12H13N.C12H18O.2C11H16O.C10H13Cl.C10H11F3.C10H12F2.C10H12FNO.C10H13FO.C10H14.C9H10Cl2.2C9H10ClF.C9H9F3.2C9H10F2.15CH4/c1-10(2)11-6-8-12(9-7-11)14-13(3,4)5;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;2*1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-9(2)11-5-7-12(8-6-11)13-10(3)4;2*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(2)8-5-10(12)9(11)4-7(8)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-7(2)8-4-5-10(12-3)9(11)6-8;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-8(10)9(11)5-7;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)7-3-4-8(10)9(11)5-7;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7;;;;;;;;;;;;;;;/h6-10H,1-5H3;3-4,7,9,13H,5-6,8H2,1-2H3;3-5,9,13H,6-8H2,1-2H3;3-9H,1-2H3;3-6,9,11,13H,7-8H2,1-2H3;3-9H,1-2H3;5-10H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3,(H2,12,13);4-7H,1-3H3;4-8H,1-3H3;3*3-6H,1-2H3;3-5H,1-2H3;2*3-6H,1-2H3;15*1H4
InChIKeyHDKJQCKNHKRPPU-UHFFFAOYSA-N
MW3839.59 g/mol
LogP77.78
Rot. Bonds28

About 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene

1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene (PubChem CID 158446095) has the molecular formula C236H341Cl5F16N6O6 and a molecular weight of 3839.59 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
PubChem CID158446095
Molecular FormulaC236H341Cl5F16N6O6
Molecular Weight3839.59 g/mol
Exact Mass3834.47
IUPAC Name1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CNc2ccccc2C1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)c(F)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(OC(C)(C)C)cc1.CC(C)c1ccc2c(c1)CCNC2.CC(C)c1cccc2c1CCNC2.CC(C)c1cccc2cnccc12.CC(C)c1cncc2ccccc12.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20O.2C12H17N.C12H13N.C12H17N.C12H13N.C12H18O.2C11H16O.C10H13Cl.C10H11F3.C10H12F2.C10H12FNO.C10H13FO.C10H14.C9H10Cl2.2C9H10ClF.C9H9F3.2C9H10F2.15CH4/c1-10(2)11-6-8-12(9-7-11)14-13(3,4)5;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;2*1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-9(2)11-5-7-12(8-6-11)13-10(3)4;2*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(2)8-5-10(12)9(11)4-7(8)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-7(2)8-4-5-10(12-3)9(11)6-8;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-8(10)9(11)5-7;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)7-3-4-8(10)9(11)5-7;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7;;;;;;;;;;;;;;;/h6-10H,1-5H3;3-4,7,9,13H,5-6,8H2,1-2H3;3-5,9,13H,6-8H2,1-2H3;3-9H,1-2H3;3-6,9,11,13H,7-8H2,1-2H3;3-9H,1-2H3;5-10H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3,(H2,12,13);4-7H,1-3H3;4-8H,1-3H3;3*3-6H,1-2H3;3-5H,1-2H3;2*3-6H,1-2H3;15*1H4
InChIKeyHDKJQCKNHKRPPU-UHFFFAOYSA-N
XLogP77.78
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms269
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003839.59
LogP ≤ 577.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene (CID 158446095) is 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CNc2ccccc2C1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)c(F)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(OC(C)(C)C)cc1.CC(C)c1ccc2c(c1)CCNC2.CC(C)c1cccc2c1CCNC2.CC(C)c1cccc2cnccc12.CC(C)c1cncc2ccccc12.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
The InChIKey is HDKJQCKNHKRPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.2C12H17N.C12H13N.C12H17N.C12H13N.C12H18O.2C11H16O.C10H13Cl.C10H11F3.C10H12F2.C10H12FNO.C10H13FO.C10H14.C9H10Cl2.2C9H10ClF.C9H9F3.2C9H10F2.15CH4/c1-10(2)11-6-8-12(9-7-11)14-13(3,4)5;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;2*1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-9(2)11-5-7-12(8-6-11)13-10(3)4;2*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(2)8-5-10(12)9(11)4-7(8)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-7(2)8-4-5-10(12-3)9(11)6-8;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-8(10)9(11)5-7;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)7-3-4-8(10)9(11)5-7;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7;;;;;;;;;;;;;;;/h6-10H,1-5H3;3-4,7,9,13H,5-6,8H2,1-2H3;3-5,9,13H,6-8H2,1-2H3;3-9H,1-2H3;3-6,9,11,13H,7-8H2,1-2H3;3-9H,1-2H3;5-10H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3,(H2,12,13);4-7H,1-3H3;4-8H,1-3H3;3*3-6H,1-2H3;3-5H,1-2H3;2*3-6H,1-2H3;15*1H4.
What are the key properties of 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene has a molecular weight of 3839.59 g/mol, XLogP of 77.78, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzamide;methane;bis(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1-propan-2-yl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 158446095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).