1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one

C76H94Cl3F2NO6 — CID 158222939

IUPAC1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one
SMILESCC(C)C(F)(F)C(=O)c1ccccc1.CC(C)CC(=O)c1cccc(Cl)c1.CC(C)CC(=O)c1ccccc1.CC(C)CC(=O)c1ccccc1Cl.CC(C)CC(=O)c1ccccn1.CC(C)Cc1cccc(Cl)c1.Cc1cccc(C)c1C(=O)C(C)C
InChIInChI=1S/C12H16O.2C11H13ClO.C11H12F2O.C11H14O.C10H13Cl.C10H13NO/c1-8(2)12(13)11-9(3)6-5-7-10(11)4;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-8(2)7-11(13)9-5-3-4-6-10(9)12;1-8(2)11(12,13)10(14)9-6-4-3-5-7-9;1-9(2)8-11(12)10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-10(12)9-5-3-4-6-11-9/h5-8H,1-4H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyGDLPIVKBQYEBCY-UHFFFAOYSA-N
MW1261.94 g/mol
LogP22.20
Rot. Bonds19

About 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one

1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one (PubChem CID 158222939) has the molecular formula C76H94Cl3F2NO6 and a molecular weight of 1261.94 g/mol. Its IUPAC name is 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one
PubChem CID158222939
Molecular FormulaC76H94Cl3F2NO6
Molecular Weight1261.94 g/mol
Exact Mass1259.61
IUPAC Name1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one
SMILESCC(C)C(F)(F)C(=O)c1ccccc1.CC(C)CC(=O)c1cccc(Cl)c1.CC(C)CC(=O)c1ccccc1.CC(C)CC(=O)c1ccccc1Cl.CC(C)CC(=O)c1ccccn1.CC(C)Cc1cccc(Cl)c1.Cc1cccc(C)c1C(=O)C(C)C
InChIInChI=1S/C12H16O.2C11H13ClO.C11H12F2O.C11H14O.C10H13Cl.C10H13NO/c1-8(2)12(13)11-9(3)6-5-7-10(11)4;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-8(2)7-11(13)9-5-3-4-6-10(9)12;1-8(2)11(12,13)10(14)9-6-4-3-5-7-9;1-9(2)8-11(12)10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-10(12)9-5-3-4-6-11-9/h5-8H,1-4H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyGDLPIVKBQYEBCY-UHFFFAOYSA-N
XLogP22.20
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.94
LogP ≤ 522.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
CID 46880723
(2-Chloro-6-fluorophenyl)-isoquinolin-1-ylmethanone
CID 135058495
1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 139083086
2-Pyridyl (7-chloro-3-trifluoromethyl-9-phenanthryl) ketone
CID 632080
Methanone,(2-pyridyl)-(1,3-dichloro-6-trifluoromethyl-9-phenanthrenyl)-
CID 633719
2-Pyridyl-3,4-dichloro-6-trifluoromethyl-9-phenanthryl ketone
CID 633721
2-Pyridyl 2,4-dichloro-6-trifluoromethyl-9-phenanthryl ketone
CID 633722
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-chloro-2-methylphenyl)-N,7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
CID 53864073
4-(2-Chloro-4-fluorophenyl)-2-(2-oxo-2-pyridin-2-ylethyl)cyclohexan-1-one
CID 58077214
1-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone
CID 58317298
1-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone
CID 58317314
1-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone
CID 58317433

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one (CID 158222939) is 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one is CC(C)C(F)(F)C(=O)c1ccccc1.CC(C)CC(=O)c1cccc(Cl)c1.CC(C)CC(=O)c1ccccc1.CC(C)CC(=O)c1ccccc1Cl.CC(C)CC(=O)c1ccccn1.CC(C)Cc1cccc(Cl)c1.Cc1cccc(C)c1C(=O)C(C)C.
What is the InChIKey of 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one?
The InChIKey is GDLPIVKBQYEBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.2C11H13ClO.C11H12F2O.C11H14O.C10H13Cl.C10H13NO/c1-8(2)12(13)11-9(3)6-5-7-10(11)4;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-8(2)7-11(13)9-5-3-4-6-10(9)12;1-8(2)11(12,13)10(14)9-6-4-3-5-7-9;1-9(2)8-11(12)10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-10(12)9-5-3-4-6-11-9/h5-8H,1-4H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one?
1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one has a molecular weight of 1261.94 g/mol, XLogP of 22.20, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylpropyl)benzene;1-(2-chlorophenyl)-3-methylbutan-1-one;1-(3-chlorophenyl)-3-methylbutan-1-one;2,2-difluoro-3-methyl-1-phenylbutan-1-one;1-(2,6-dimethylphenyl)-2-methylpropan-1-one;3-methyl-1-phenylbutan-1-one;3-methyl-1-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 158222939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).