(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one

C17H17FO2 — CID 134934694

IUPAC(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
SMILESCC[C@H](C(=O)c1ccccc1)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO2/c1-2-15(16(19)12-6-4-3-5-7-12)17(20)13-8-10-14(18)11-9-13/h3-11,15,17,20H,2H2,1H3/t15-,17+/m1/s1
InChIKeyUSUYAQGRNYPNJO-WBVHZDCISA-N
MW272.32 g/mol
LogP3.77
Rot. Bonds5

About (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one

(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one (PubChem CID 134934694) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
PubChem CID134934694
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
SMILESCC[C@H](C(=O)c1ccccc1)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO2/c1-2-15(16(19)12-6-4-3-5-7-12)17(20)13-8-10-14(18)11-9-13/h3-11,15,17,20H,2H2,1H3/t15-,17+/m1/s1
InChIKeyUSUYAQGRNYPNJO-WBVHZDCISA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660
(2S,3R)-2-ethyl-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15750969
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 46868148
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(1R,2R)-1-(4-fluorophenyl)-2-phenylpropan-1-ol
CID 134955278
2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid
CID 115525393
(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 134967315
2-ethyl-3-methoxy-1,4-diphenylbutane-1,4-dione
CID 173016396
(2R,3R)-2-ethyl-1,3-diphenylpent-4-yn-1-one
CID 122219287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one?
The IUPAC name of (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one (CID 134934694) is (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one.
What is the SMILES notation for (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one?
The canonical SMILES for (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one is CC[C@H](C(=O)c1ccccc1)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one?
The InChIKey is USUYAQGRNYPNJO-WBVHZDCISA-N. The full InChI is InChI=1S/C17H17FO2/c1-2-15(16(19)12-6-4-3-5-7-12)17(20)13-8-10-14(18)11-9-13/h3-11,15,17,20H,2H2,1H3/t15-,17+/m1/s1.
What are the key properties of (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one?
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one has a molecular weight of 272.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one is sourced from PubChem (CID 134934694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).