1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one

C10H15ClF2O — CID 10867956

IUPAC1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one
SMILESO=C(CCC1CCCCC1)C(F)(F)Cl
InChIInChI=1S/C10H15ClF2O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyVZEPXAATWYWDGC-UHFFFAOYSA-N
MW224.68 g/mol
LogP3.75
Rot. Bonds4

About 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one

1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one (PubChem CID 10867956) has the molecular formula C10H15ClF2O and a molecular weight of 224.68 g/mol. Its IUPAC name is 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one.

Molecular Properties

Compound Name1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one
PubChem CID10867956
Molecular FormulaC10H15ClF2O
Molecular Weight224.68 g/mol
Exact Mass224.08
IUPAC Name1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one
SMILESO=C(CCC1CCCCC1)C(F)(F)Cl
InChIInChI=1S/C10H15ClF2O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyVZEPXAATWYWDGC-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one?
The IUPAC name of 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one (CID 10867956) is 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one.
What is the SMILES notation for 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one?
The canonical SMILES for 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one is O=C(CCC1CCCCC1)C(F)(F)Cl.
What is the InChIKey of 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one?
The InChIKey is VZEPXAATWYWDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF2O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h8H,1-7H2.
What are the key properties of 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one?
1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one has a molecular weight of 224.68 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one is sourced from PubChem (CID 10867956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).