4-(difluoromethyl)cyclohexane-1-carbonyl chloride

C8H11ClF2O — CID 59569161

IUPAC4-(difluoromethyl)cyclohexane-1-carbonyl chloride
SMILESO=C(Cl)C1CCC(C(F)F)CC1
InChIInChI=1S/C8H11ClF2O/c9-7(12)5-1-3-6(4-2-5)8(10)11/h5-6,8H,1-4H2
InChIKeyWNHGBONJIIIORQ-UHFFFAOYSA-N
MW196.62 g/mol
LogP2.82
Rot. Bonds2

About 4-(difluoromethyl)cyclohexane-1-carbonyl chloride

4-(difluoromethyl)cyclohexane-1-carbonyl chloride (PubChem CID 59569161) has the molecular formula C8H11ClF2O and a molecular weight of 196.62 g/mol. Its IUPAC name is 4-(difluoromethyl)cyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-(difluoromethyl)cyclohexane-1-carbonyl chloride
PubChem CID59569161
Molecular FormulaC8H11ClF2O
Molecular Weight196.62 g/mol
Exact Mass196.05
IUPAC Name4-(difluoromethyl)cyclohexane-1-carbonyl chloride
SMILESO=C(Cl)C1CCC(C(F)F)CC1
InChIInChI=1S/C8H11ClF2O/c9-7(12)5-1-3-6(4-2-5)8(10)11/h5-6,8H,1-4H2
InChIKeyWNHGBONJIIIORQ-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.62
LogP ≤ 52.82
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-(difluoromethyl)cyclohexane-1-carbonyl chloride?
The IUPAC name of 4-(difluoromethyl)cyclohexane-1-carbonyl chloride (CID 59569161) is 4-(difluoromethyl)cyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-(difluoromethyl)cyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-(difluoromethyl)cyclohexane-1-carbonyl chloride is O=C(Cl)C1CCC(C(F)F)CC1.
What is the InChIKey of 4-(difluoromethyl)cyclohexane-1-carbonyl chloride?
The InChIKey is WNHGBONJIIIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2O/c9-7(12)5-1-3-6(4-2-5)8(10)11/h5-6,8H,1-4H2.
What are the key properties of 4-(difluoromethyl)cyclohexane-1-carbonyl chloride?
4-(difluoromethyl)cyclohexane-1-carbonyl chloride has a molecular weight of 196.62 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)cyclohexane-1-carbonyl chloride is sourced from PubChem (CID 59569161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).