1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile

C114H149Cl4F10N3O — CID 158742040

IUPAC1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
SMILESC.CC(C)c1ccc(C#N)cc1.COc1cc(C(C)C)ccc1C.Cc1cc(F)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/2C11H14F2.C11H16O.C11H16.2C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H11N.C9H12ClN.CH4/c2*1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-9(10)7(3)11-5-8;/h2*4-7,11H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;4-6H,1-3H3;1H4
InChIKeyIMKLMTCSWFMVIT-UHFFFAOYSA-N
MW1909.26 g/mol
LogP39.53
Rot. Bonds14

About 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile

1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile (PubChem CID 158742040) has the molecular formula C114H149Cl4F10N3O and a molecular weight of 1909.26 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
PubChem CID158742040
Molecular FormulaC114H149Cl4F10N3O
Molecular Weight1909.26 g/mol
Exact Mass1906.03
IUPAC Name1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
SMILESC.CC(C)c1ccc(C#N)cc1.COc1cc(C(C)C)ccc1C.Cc1cc(F)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/2C11H14F2.C11H16O.C11H16.2C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H11N.C9H12ClN.CH4/c2*1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-9(10)7(3)11-5-8;/h2*4-7,11H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;4-6H,1-3H3;1H4
InChIKeyIMKLMTCSWFMVIT-UHFFFAOYSA-N
XLogP39.53
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001909.26
LogP ≤ 539.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile with MolForge

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Related Compounds

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5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
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1-Chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene;2,4-dichloro-1-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene;1-methoxy-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene;1-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]-2,4-dimethylbenzene;4-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]-1,2-dimethylbenzene;2-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]pyridine;3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]pyridine;4-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]pyridine;1-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]-3-(trifluoromethoxy)benzene;1-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]-4-(trifluoromethoxy)benzene;1-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]-3-(trifluoromethyl)benzene;2-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]-1,3,5-trimethylbenzene;1,2,3-trifluoro-4-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene
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1-Chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
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1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;2,4-dichloro-1-methylbenzene;1-fluoro-3-methylbenzene;methane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylphenol;4-methylphenol;3-methylpyridine;4-methylpyridine;1-methyl-3-(trifluoromethyl)benzene;toluene;N,N,4-trimethylaniline;1,2-xylene;1,3-xylene;1,4-xylene
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1-Chloro-2,4-dimethylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,2-difluoro-3-methylbenzene;1-fluoro-2,4-dimethylbenzene;1-fluoro-2-methyl-4-(trifluoromethoxy)benzene;2-methylpyridine;3-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,4-xylene
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5-Tert-butyl-2-(trifluoromethyl)pyridine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methoxy-4-propan-2-yl-1-(trifluoromethyl)benzene;1-methyl-2-nitro-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile?
The IUPAC name of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile (CID 158742040) is 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile.
What is the SMILES notation for 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile?
The canonical SMILES for 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile is C.CC(C)c1ccc(C#N)cc1.COc1cc(C(C)C)ccc1C.Cc1cc(F)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl.
What is the InChIKey of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile?
The InChIKey is IMKLMTCSWFMVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14F2.C11H16O.C11H16.2C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H11N.C9H12ClN.CH4/c2*1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-9(10)7(3)11-5-8;/h2*4-7,11H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;4-6H,1-3H3;1H4.
What are the key properties of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile?
1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile has a molecular weight of 1909.26 g/mol, XLogP of 39.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile is sourced from PubChem (CID 158742040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).