4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one

C13H14ClFO2 — CID 102856928

IUPAC4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C13H14ClFO2/c14-11-3-1-2-9(12(11)15)8-13(17)6-4-10(16)5-7-13/h1-3,17H,4-8H2
InChIKeyCQWXMIHNEIWODN-UHFFFAOYSA-N
MW256.70 g/mol
LogP2.90
Rot. Bonds2

About 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one

4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one (PubChem CID 102856928) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one
PubChem CID102856928
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C13H14ClFO2/c14-11-3-1-2-9(12(11)15)8-13(17)6-4-10(16)5-7-13/h1-3,17H,4-8H2
InChIKeyCQWXMIHNEIWODN-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
8-[(3-chloro-2-fluorophenyl)methyl]spiro[4.5]decan-8-ol
CID 102857061
8-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 102856927
1-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylcyclohexan-1-ol
CID 102856900
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methanol
CID 102863614
2-(3-chloro-2-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447949
1-[(2-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797945
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-fluorobenzene
CID 102863764
3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 102863505
1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2,3-dihydroinden-1-ol
CID 102856994
1-[2-(3-chloro-2-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103452151

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one?
The IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one (CID 102856928) is 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one.
What is the SMILES notation for 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one?
The canonical SMILES for 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one is O=C1CCC(O)(Cc2cccc(Cl)c2F)CC1.
What is the InChIKey of 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one?
The InChIKey is CQWXMIHNEIWODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-11-3-1-2-9(12(11)15)8-13(17)6-4-10(16)5-7-13/h1-3,17H,4-8H2.
What are the key properties of 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one?
4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one has a molecular weight of 256.70 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 102856928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).