(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile

C9H8FNO — CID 23234191

IUPAC(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile
SMILESN#C[C@H](O)[C@H](F)c1ccccc1
InChIInChI=1S/C9H8FNO/c10-9(8(12)6-11)7-4-2-1-3-5-7/h1-5,8-9,12H/t8-,9+/m0/s1
InChIKeyCRXNDXHWTAEEOF-DTWKUNHWSA-N
MW165.17 g/mol
LogP1.58
Rot. Bonds2

About (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile

(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile (PubChem CID 23234191) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile
PubChem CID23234191
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile
SMILESN#C[C@H](O)[C@H](F)c1ccccc1
InChIInChI=1S/C9H8FNO/c10-9(8(12)6-11)7-4-2-1-3-5-7/h1-5,8-9,12H/t8-,9+/m0/s1
InChIKeyCRXNDXHWTAEEOF-DTWKUNHWSA-N
XLogP1.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-phosphanylacetonitrile
CID 174529677
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
(1,3-difluoro-1,3-diphenylpropan-2-yl)benzene
CID 101190524
2-[4-[hydroxy(phenyl)methyl]phenyl]-2-phenylacetonitrile
CID 2764122
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
(1R,2R)-2-fluoro-1,2-diphenylethanamine
CID 12617058
(1R)-2,2-difluoro-1-phenylethanol
CID 12955760
(3S)-2,3-dihydroxy-4-phenylbutanenitrile
CID 130918257
2-cyano-3,3-diphenylpropanoic acid
CID 15246893
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
CID 171871202
2-[hydroxy(phenyl)methoxy]-2-phenylacetonitrile
CID 70797697
3-hydroxy-2-phenylpropanenitrile
CID 11008065

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile?
The IUPAC name of (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile (CID 23234191) is (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile.
What is the SMILES notation for (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile?
The canonical SMILES for (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile is N#C[C@H](O)[C@H](F)c1ccccc1.
What is the InChIKey of (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile?
The InChIKey is CRXNDXHWTAEEOF-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H8FNO/c10-9(8(12)6-11)7-4-2-1-3-5-7/h1-5,8-9,12H/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile?
(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile has a molecular weight of 165.17 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile is sourced from PubChem (CID 23234191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).