2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one

C13H14ClFO2 — CID 158142988

IUPAC2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one
SMILESCC1(c2cccc(Cl)c2F)CCCC(O)C1=O
InChIInChI=1S/C13H14ClFO2/c1-13(7-3-6-10(16)12(13)17)8-4-2-5-9(14)11(8)15/h2,4-5,10,16H,3,6-7H2,1H3
InChIKeyWLUOTWMJCHINEB-UHFFFAOYSA-N
MW256.70 g/mol
LogP2.85
Rot. Bonds1

About 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one

2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one (PubChem CID 158142988) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one
PubChem CID158142988
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one
SMILESCC1(c2cccc(Cl)c2F)CCCC(O)C1=O
InChIInChI=1S/C13H14ClFO2/c1-13(7-3-6-10(16)12(13)17)8-4-2-5-9(14)11(8)15/h2,4-5,10,16H,3,6-7H2,1H3
InChIKeyWLUOTWMJCHINEB-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one (CID 158142988) is 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one is CC1(c2cccc(Cl)c2F)CCCC(O)C1=O.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one?
The InChIKey is WLUOTWMJCHINEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-13(7-3-6-10(16)12(13)17)8-4-2-5-9(14)11(8)15/h2,4-5,10,16H,3,6-7H2,1H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one?
2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one has a molecular weight of 256.70 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 158142988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).