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

C13H22F2O — CID 105091355

IUPAC1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2O/c1-3-4-10(2)9-12(16)11-5-7-13(14,15)8-6-11/h10-11H,3-9H2,1-2H3
InChIKeyAIEQMMXBJJSNBJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP4.21
Rot. Bonds5

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

1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one (PubChem CID 105091355) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
PubChem CID105091355
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2O/c1-3-4-10(2)9-12(16)11-5-7-13(14,15)8-6-11/h10-11H,3-9H2,1-2H3
InChIKeyAIEQMMXBJJSNBJ-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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

1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one
CID 105091676
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one
CID 114968800
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
ethane;4-methylheptan-2-one
CID 142986053
3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one
CID 116592103
3-methyl-1-(4-propan-2-ylcyclohexyl)pentan-1-one
CID 65424663
N-[2-(2-chloroethyl)pentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 106117502
1-(4-aminocyclohexyl)-3-methylpentan-1-one
CID 116557256
3-amino-1-cyclopentylhexan-1-one
CID 116607728
3-methyl-1-(oxan-4-yl)pentan-1-one
CID 65328998
N-cyclopropyl-3-methylhexanamide
CID 155359047

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one (CID 105091355) is 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one is CCCC(C)CC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one?
The InChIKey is AIEQMMXBJJSNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O/c1-3-4-10(2)9-12(16)11-5-7-13(14,15)8-6-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one?
1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one has a molecular weight of 232.31 g/mol, XLogP of 4.21, 5 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-methylhexan-1-one is sourced from PubChem (CID 105091355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).