(2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one

C13H15FO2 — CID 54752641

IUPAC(2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](O)c1ccccc1F
InChIInChI=1S/C13H15FO2/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1,3,5,7,10,13,16H,2,4,6,8H2/t10-,13-/m1/s1
InChIKeyQFHAKZVPPPXVHO-ZWNOBZJWSA-N
MW222.26 g/mol
LogP2.62
Rot. Bonds2

About (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one

(2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one (PubChem CID 54752641) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one
PubChem CID54752641
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](O)c1ccccc1F
InChIInChI=1S/C13H15FO2/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1,3,5,7,10,13,16H,2,4,6,8H2/t10-,13-/m1/s1
InChIKeyQFHAKZVPPPXVHO-ZWNOBZJWSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
ethyl N-[(R)-(2-fluorophenyl)-[(1R)-2-oxocyclooctyl]methyl]carbamate
CID 1481353
(2S)-2-[(R)-furan-2-yl(hydroxy)methyl]cyclohexan-1-one
CID 11735694
ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
CID 154713698
4-[(2-fluorophenyl)-hydroxymethyl]-3-methylideneoxolan-2-one
CID 102097876
2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one
CID 135019943
(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one
CID 102109922
2-[hydroxy(pyridin-2-yl)methyl]cyclopentan-1-one
CID 86055982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one (CID 54752641) is (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H](O)c1ccccc1F.
What is the InChIKey of (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one?
The InChIKey is QFHAKZVPPPXVHO-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H15FO2/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1,3,5,7,10,13,16H,2,4,6,8H2/t10-,13-/m1/s1.
What are the key properties of (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one?
(2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one has a molecular weight of 222.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one is sourced from PubChem (CID 54752641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).