1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one

C12H20F2O — CID 176833501

IUPAC1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCCC(C(F)F)C1
InChIInChI=1S/C12H20F2O/c1-12(2,3)10(15)8-5-4-6-9(7-8)11(13)14/h8-9,11H,4-7H2,1-3H3
InChIKeyLUXPRGRGCPOXIK-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.67
Rot. Bonds2

About 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one

1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one (PubChem CID 176833501) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one
PubChem CID176833501
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCCC(C(F)F)C1
InChIInChI=1S/C12H20F2O/c1-12(2,3)10(15)8-5-4-6-9(7-8)11(13)14/h8-9,11H,4-7H2,1-3H3
InChIKeyLUXPRGRGCPOXIK-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
CID 138498595
2,2-dimethyl-1-(3-nitrosocyclohexyl)propan-1-one
CID 163399683
2,2-dimethyl-1-(3-propanoylcyclohexyl)propan-1-one
CID 166711162
1-[(1S,3R)-3-fluorocyclopentyl]-2,2-dimethylpropan-1-one
CID 161235938
1-[6-(difluoromethyl)piperidin-2-yl]-2,2-dimethylpropan-1-one
CID 176833406
1-[2-(difluoromethyl)-1,3-diazinan-5-yl]-2,2-dimethylpropan-1-one
CID 176833352
(1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide
CID 144828438
2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one
CID 139428026
(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
difluoromethylcyclobutane;formic acid
CID 174816284
1-(3-hydroxycyclobutyl)-2,2-dimethylpropan-1-one
CID 153429546
cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid
CID 67863666

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one (CID 176833501) is 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CCCC(C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one?
The InChIKey is LUXPRGRGCPOXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O/c1-12(2,3)10(15)8-5-4-6-9(7-8)11(13)14/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one?
1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one has a molecular weight of 218.29 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176833501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).