1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one

C13H22F2O — CID 105093364

IUPAC1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2O/c1-12(2,3)7-6-11(16)10-4-8-13(14,15)9-5-10/h10H,4-9H2,1-3H3
InChIKeyYWNYXHAHDFKSPS-UHFFFAOYSA-N
MW232.31 g/mol
LogP4.21
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one

1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one (PubChem CID 105093364) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one
PubChem CID105093364
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2O/c1-12(2,3)7-6-11(16)10-4-8-13(14,15)9-5-10/h10H,4-9H2,1-3H3
InChIKeyYWNYXHAHDFKSPS-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-Butylcyclohexanone
CID 7392
2,2,6-Trimethylcyclohexanone
CID 17000
4-tert-Pentylcyclohexanone
CID 27941
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
2,4,4-Trimethylcyclohexanone
CID 102771
1-(3,3-Dimethylcyclohexyl)ethanone
CID 91388
1-(1-Methylcyclohexyl)ethan-1-one
CID 544198
Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-
CID 114442
Cyclohexanone, 2-ethyl-4,4-dimethyl-
CID 11126487
1-Propanone, 1-cyclohexyl-2-methyl-
CID 70767
Cyclohexanone, 2-hexyl-
CID 91237

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one (CID 105093364) is 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one?
The InChIKey is YWNYXHAHDFKSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O/c1-12(2,3)7-6-11(16)10-4-8-13(14,15)9-5-10/h10H,4-9H2,1-3H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one?
1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one has a molecular weight of 232.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 105093364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).