4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one

C13H12ClFO — CID 68642839

IUPAC4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCC(Cl)CC1=Cc1ccc(F)cc1
InChIInChI=1S/C13H12ClFO/c14-11-3-6-13(16)10(8-11)7-9-1-4-12(15)5-2-9/h1-2,4-5,7,11H,3,6,8H2
InChIKeyVRTFUMOTOISVQN-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.57
Rot. Bonds1

About 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one

4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one (PubChem CID 68642839) has the molecular formula C13H12ClFO and a molecular weight of 238.69 g/mol. Its IUPAC name is 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
PubChem CID68642839
Molecular FormulaC13H12ClFO
Molecular Weight238.69 g/mol
Exact Mass238.06
IUPAC Name4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCC(Cl)CC1=Cc1ccc(F)cc1
InChIInChI=1S/C13H12ClFO/c14-11-3-6-13(16)10(8-11)7-9-1-4-12(15)5-2-9/h1-2,4-5,7,11H,3,6,8H2
InChIKeyVRTFUMOTOISVQN-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one (CID 68642839) is 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one is O=C1CCC(Cl)CC1=Cc1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is VRTFUMOTOISVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO/c14-11-3-6-13(16)10(8-11)7-9-1-4-12(15)5-2-9/h1-2,4-5,7,11H,3,6,8H2.
What are the key properties of 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 238.69 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).