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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

C72H92Cl2F7N3O — CID 158693386

IUPAC2-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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(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/C11H13F3.C11H13NO.C11H16.C10H13Cl.C10H12F3N.C10H13F.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-8(2)11-6-5-9(3)10(4)7-11;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;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-6,8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyIGQCTKHODSMQBM-UHFFFAOYSA-N
MW1219.44 g/mol
LogP23.98
Rot. Bonds8

About 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (PubChem CID 158693386) has the molecular formula C72H92Cl2F7N3O and a molecular weight of 1219.44 g/mol. Its IUPAC name is 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
PubChem CID158693386
Molecular FormulaC72H92Cl2F7N3O
Molecular Weight1219.44 g/mol
Exact Mass1217.65
IUPAC Name2-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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(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/C11H13F3.C11H13NO.C11H16.C10H13Cl.C10H12F3N.C10H13F.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-8(2)11-6-5-9(3)10(4)7-11;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;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-6,8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyIGQCTKHODSMQBM-UHFFFAOYSA-N
XLogP23.98
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.44
LogP ≤ 523.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

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N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine
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2'-Chloro-4-(3-methoxy-4-trifluoromethylphenyl)-6-methyl-[2,4']bipyridinyl
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CID 142460053
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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2-[(E)-2-[2-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-4-(2,6-difluorophenyl)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
CID 157098408
1-chloro-3-(3,3-dimethylbutan-2-yl)benzene;1-chloro-2-[(1S)-2-methyl-1-phenylpropyl]benzene;1-chloro-2-[(1R)-2-methyl-1-phenylpropyl]benzene;1,3-dichloro-5-(2,2-dimethylpentan-3-yl)benzene;1,2-dichloro-4-(2,2-dimethylpropyl)benzene;1,3-dichloro-5-[(1S)-1-phenylethyl]benzene;1,3-dichloro-5-[(1R)-1-phenylethyl]benzene;1-(3,3-dimethylbutan-2-yl)-4-(trifluoromethoxy)benzene;1-(2,2-dimethyl-1-phenylpropyl)-3-fluorobenzene;2-(2,2-dimethylpropyl)benzonitrile;1-fluoro-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-fluoro-4-[(1S)-1-phenylethyl]benzene;3-methylbutan-2-ylbenzene;4-[(1S)-2-methyl-1-phenylpropyl]pyridine;4-[(1R)-2-methyl-1-phenylpropyl]pyridine;propane
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1-Chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylpyridine;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene
CID 157121746

Frequently Asked Questions

What is the IUPAC name of 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The IUPAC name of 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (CID 158693386) is 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is COc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(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 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The InChIKey is IGQCTKHODSMQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C11H13NO.C11H16.C10H13Cl.C10H12F3N.C10H13F.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-8(2)11-6-5-9(3)10(4)7-11;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;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-6,8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine has a molecular weight of 1219.44 g/mol, XLogP of 23.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 158693386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).