2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one

C13H12ClFO — CID 86097066

IUPAC2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(F)cc2)CCCC1Cl
InChIInChI=1S/C13H12ClFO/c14-12-3-1-2-10(13(12)16)8-9-4-6-11(15)7-5-9/h4-8,12H,1-3H2
InChIKeyJWPUZHLXPZCWPM-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.57
Rot. Bonds1

About 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one

2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one (PubChem CID 86097066) has the molecular formula C13H12ClFO and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
PubChem CID86097066
Molecular FormulaC13H12ClFO
Molecular Weight238.69 g/mol
Exact Mass238.06
IUPAC Name2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(F)cc2)CCCC1Cl
InChIInChI=1S/C13H12ClFO/c14-12-3-1-2-10(13(12)16)8-9-4-6-11(15)7-5-9/h4-8,12H,1-3H2
InChIKeyJWPUZHLXPZCWPM-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one (CID 86097066) is 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one is O=C1C(=Cc2ccc(F)cc2)CCCC1Cl.
What is the InChIKey of 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is JWPUZHLXPZCWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO/c14-12-3-1-2-10(13(12)16)8-9-4-6-11(15)7-5-9/h4-8,12H,1-3H2.
What are the key properties of 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
2-chloro-6-[(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 2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 86097066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).