1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one

C12H20F2O — CID 105091676

IUPAC1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2O/c1-3-9(2)8-11(15)10-4-6-12(13,14)7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyVEOUWLMJHHRCCM-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.82
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one

1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one (PubChem CID 105091676) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one
PubChem CID105091676
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2O/c1-3-9(2)8-11(15)10-4-6-12(13,14)7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyVEOUWLMJHHRCCM-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
CID 105091355
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
3-methyl-1-(4-propan-2-ylcyclohexyl)pentan-1-one
CID 65424663
3-methyl-1-(oxan-4-yl)pentan-1-one
CID 65328998
1-(4-aminocyclohexyl)-3-methylpentan-1-one
CID 116557256
3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one
CID 105091653
3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
3-methyl-1-(2,2,3,3-tetramethylcyclopropyl)pentan-1-one
CID 114968974
1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one
CID 105093364
1-(4,4-difluorocyclohexyl)-3-[(1R)-2,2,3,3-tetramethylcyclopentyl]propan-1-one
CID 58477014
1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
CID 130484741
1-(4,4-difluorocyclohexyl)hex-4-yn-1-one
CID 105129038

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one (CID 105091676) is 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one is CCC(C)CC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one?
The InChIKey is VEOUWLMJHHRCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O/c1-3-9(2)8-11(15)10-4-6-12(13,14)7-5-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one?
1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one has a molecular weight of 218.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one is sourced from PubChem (CID 105091676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).