4,4-difluorocyclohexane-1-carbonyl chloride

C7H9ClF2O — CID 18758310

IUPAC4,4-difluorocyclohexane-1-carbonyl chloride
SMILESO=C(Cl)C1CCC(F)(F)CC1
InChIInChI=1S/C7H9ClF2O/c8-6(11)5-1-3-7(9,10)4-2-5/h5H,1-4H2
InChIKeyPJWULPCWPCVQKD-UHFFFAOYSA-N
MW182.60 g/mol
LogP2.58
Rot. Bonds1

About 4,4-difluorocyclohexane-1-carbonyl chloride

4,4-difluorocyclohexane-1-carbonyl chloride (PubChem CID 18758310) has the molecular formula C7H9ClF2O and a molecular weight of 182.60 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4,4-difluorocyclohexane-1-carbonyl chloride
PubChem CID18758310
Molecular FormulaC7H9ClF2O
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Name4,4-difluorocyclohexane-1-carbonyl chloride
SMILESO=C(Cl)C1CCC(F)(F)CC1
InChIInChI=1S/C7H9ClF2O/c8-6(11)5-1-3-7(9,10)4-2-5/h5H,1-4H2
InChIKeyPJWULPCWPCVQKD-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexane-1-carbonyl chloride?
The IUPAC name of 4,4-difluorocyclohexane-1-carbonyl chloride (CID 18758310) is 4,4-difluorocyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4,4-difluorocyclohexane-1-carbonyl chloride?
The canonical SMILES for 4,4-difluorocyclohexane-1-carbonyl chloride is O=C(Cl)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluorocyclohexane-1-carbonyl chloride?
The InChIKey is PJWULPCWPCVQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2O/c8-6(11)5-1-3-7(9,10)4-2-5/h5H,1-4H2.
What are the key properties of 4,4-difluorocyclohexane-1-carbonyl chloride?
4,4-difluorocyclohexane-1-carbonyl chloride has a molecular weight of 182.60 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexane-1-carbonyl chloride is sourced from PubChem (CID 18758310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).