1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one

C11H18F2O — CID 130484741

IUPAC1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H18F2O/c1-8(2)6-10(14)9-4-3-5-11(12,13)7-9/h8-9H,3-7H2,1-2H3
InChIKeyHXFBBRHOURXTPE-UHFFFAOYSA-N
MW204.26 g/mol
LogP3.43
Rot. Bonds3

About 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one

1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one (PubChem CID 130484741) has the molecular formula C11H18F2O and a molecular weight of 204.26 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
PubChem CID130484741
Molecular FormulaC11H18F2O
Molecular Weight204.26 g/mol
Exact Mass204.13
IUPAC Name1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H18F2O/c1-8(2)6-10(14)9-4-3-5-11(12,13)7-9/h8-9H,3-7H2,1-2H3
InChIKeyHXFBBRHOURXTPE-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-(3,3-difluorocyclohexyl)ethanone
CID 130487880
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226310
4-(3-methylbutanoyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 58038974
N-ethoxy-3,3-difluorocyclohexane-1-carboxamide
CID 130487784
N-(5-aminopentan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226715
3,3-difluoro-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 130487789
4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 114226143
[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226677
3,3-difluoro-N-[(1S,2S)-2-hydroxycyclohexyl]cyclohexane-1-carboxamide
CID 114226447
1-(1-fluorocyclobutyl)-3-methylbutan-1-one;1-(1-fluorocyclopropyl)-3-methylbutan-1-one
CID 158947241

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one (CID 130484741) is 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one is CC(C)CC(=O)C1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one?
The InChIKey is HXFBBRHOURXTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O/c1-8(2)6-10(14)9-4-3-5-11(12,13)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one?
1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one has a molecular weight of 204.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one is sourced from PubChem (CID 130484741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).