(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one

C15H12BrFO2 — CID 46868148

IUPAC(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)[C@@H](Br)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H12BrFO2/c16-13(14(18)10-4-2-1-3-5-10)15(19)11-6-8-12(17)9-7-11/h1-9,13,15,19H/t13-,15+/m1/s1
InChIKeyUBPZGPWHDCKPSS-HIFRSBDPSA-N
MW323.16 g/mol
LogP3.51
Rot. Bonds4

About (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one

(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one (PubChem CID 46868148) has the molecular formula C15H12BrFO2 and a molecular weight of 323.16 g/mol. Its IUPAC name is (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
PubChem CID46868148
Molecular FormulaC15H12BrFO2
Molecular Weight323.16 g/mol
Exact Mass322.00
IUPAC Name(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)[C@@H](Br)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H12BrFO2/c16-13(14(18)10-4-2-1-3-5-10)15(19)11-6-8-12(17)9-7-11/h1-9,13,15,19H/t13-,15+/m1/s1
InChIKeyUBPZGPWHDCKPSS-HIFRSBDPSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 134967315
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(4-fluorophenyl)-phenylmethanone
CID 161464622
(1R,2R)-1-(4-fluorophenyl)-2-phenylpropan-1-ol
CID 134955278
(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
CID 164683734
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
2,3-dibromo-3-(4-fluorophenyl)propanoic acid
CID 122714820
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 44629566

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one?
The IUPAC name of (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one (CID 46868148) is (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one.
What is the SMILES notation for (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one?
The canonical SMILES for (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one is O=C(c1ccccc1)[C@@H](Br)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one?
The InChIKey is UBPZGPWHDCKPSS-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H12BrFO2/c16-13(14(18)10-4-2-1-3-5-10)15(19)11-6-8-12(17)9-7-11/h1-9,13,15,19H/t13-,15+/m1/s1.
What are the key properties of (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one?
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one has a molecular weight of 323.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one is sourced from PubChem (CID 46868148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).