2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one

C17H22F2O — CID 114934401

IUPAC2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cc2c(F)cccc2F)C(=O)C1
InChIInChI=1S/C17H22F2O/c1-11-7-8-13(16(20)9-11)17(2,3)10-12-14(18)5-4-6-15(12)19/h4-6,11,13H,7-10H2,1-3H3
InChIKeyOAEZFQLKFCGDNA-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.54
Rot. Bonds3

About 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one

2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one (PubChem CID 114934401) has the molecular formula C17H22F2O and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
PubChem CID114934401
Molecular FormulaC17H22F2O
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cc2c(F)cccc2F)C(=O)C1
InChIInChI=1S/C17H22F2O/c1-11-7-8-13(16(20)9-11)17(2,3)10-12-14(18)5-4-6-15(12)19/h4-6,11,13H,7-10H2,1-3H3
InChIKeyOAEZFQLKFCGDNA-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
CID 64764973
2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-amine
CID 114934448
5-methyl-2-(2-methyl-5-phenylpentan-2-yl)cyclohexan-1-one
CID 64765166
5-methyl-2-[2-methyl-1-(1-methylpyrazol-4-yl)propan-2-yl]cyclohexan-1-one
CID 64764987
cis-(2R,5R)-2-(2,4-dimethylpent-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11572009
trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11694263
2-[2-(2-fluoro-4,6-dimethylphenyl)propan-2-yl]-5-methylcyclohexan-1-one
CID 106882472
5-methyl-2-(2-methyl-5-methylsulfonylpentan-2-yl)cyclohexan-1-one
CID 64764789
5-methyl-2-(2-quinolin-8-ylpropan-2-yl)cyclohexan-1-one
CID 81230547
1-(2,6-difluorophenyl)-2,3-dimethylbutan-2-ol
CID 114930978
5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one
CID 106732173
2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one
CID 114733212

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The IUPAC name of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one (CID 114934401) is 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The canonical SMILES for 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one is CC1CCC(C(C)(C)Cc2c(F)cccc2F)C(=O)C1.
What is the InChIKey of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The InChIKey is OAEZFQLKFCGDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O/c1-11-7-8-13(16(20)9-11)17(2,3)10-12-14(18)5-4-6-15(12)19/h4-6,11,13H,7-10H2,1-3H3.
What are the key properties of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one has a molecular weight of 280.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 114934401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).