2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one

C13H14ClFO — CID 158465416

IUPAC2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc(C2(Cl)CCCCC2=O)cc1F
InChIInChI=1S/C13H14ClFO/c1-9-5-6-10(8-11(9)15)13(14)7-3-2-4-12(13)16/h5-6,8H,2-4,7H2,1H3
InChIKeyRXMCYEGOFVXNCF-UHFFFAOYSA-N
MW240.70 g/mol
LogP3.71
Rot. Bonds1

About 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one

2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one (PubChem CID 158465416) has the molecular formula C13H14ClFO and a molecular weight of 240.70 g/mol. Its IUPAC name is 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one
PubChem CID158465416
Molecular FormulaC13H14ClFO
Molecular Weight240.70 g/mol
Exact Mass240.07
IUPAC Name2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc(C2(Cl)CCCCC2=O)cc1F
InChIInChI=1S/C13H14ClFO/c1-9-5-6-10(8-11(9)15)13(14)7-3-2-4-12(13)16/h5-6,8H,2-4,7H2,1H3
InChIKeyRXMCYEGOFVXNCF-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.70
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one?
The IUPAC name of 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one (CID 158465416) is 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one.
What is the SMILES notation for 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one?
The canonical SMILES for 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one is Cc1ccc(C2(Cl)CCCCC2=O)cc1F.
What is the InChIKey of 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one?
The InChIKey is RXMCYEGOFVXNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO/c1-9-5-6-10(8-11(9)15)13(14)7-3-2-4-12(13)16/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one?
2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one has a molecular weight of 240.70 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-fluoro-4-methylphenyl)cyclohexan-1-one is sourced from PubChem (CID 158465416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).