(2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile

C9H8FNO — CID 98747909

IUPAC(2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile
SMILESC[C@@](O)(C#N)c1cccc(F)c1
InChIInChI=1S/C9H8FNO/c1-9(12,6-11)7-3-2-4-8(10)5-7/h2-5,12H,1H3/t9-/m1/s1
InChIKeyMYBRPKDPOFBDNV-SECBINFHSA-N
MW165.17 g/mol
LogP1.56
Rot. Bonds1

About (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile

(2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile (PubChem CID 98747909) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile
PubChem CID98747909
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name(2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile
SMILESC[C@@](O)(C#N)c1cccc(F)c1
InChIInChI=1S/C9H8FNO/c1-9(12,6-11)7-3-2-4-8(10)5-7/h2-5,12H,1H3/t9-/m1/s1
InChIKeyMYBRPKDPOFBDNV-SECBINFHSA-N
XLogP1.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-2-hydroxypropanenitrile
CID 57349674
1-bromo-1-(3-fluorophenyl)ethanol
CID 143635660
2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile
CID 24799493
1-fluoro-3-[2-(4-fluorophenyl)propan-2-yl]benzene
CID 54498012
1-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787437
(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
3-(3-fluorophenyl)-2-methyl-2-phenylpropanenitrile
CID 82140436
2-(3-fluorophenyl)pent-4-en-2-ol
CID 22086786
2-(3-fluorophenyl)-2-methylpropane-1,3-diol
CID 79450508
2-(3-fluorophenyl)-2-hydroxypropanamide
CID 62213418
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
1-(4-fluoro-3-methylphenyl)-1-(3-fluorophenyl)ethanol
CID 62787951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile?
The IUPAC name of (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile (CID 98747909) is (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile.
What is the SMILES notation for (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile?
The canonical SMILES for (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile is C[C@@](O)(C#N)c1cccc(F)c1.
What is the InChIKey of (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile?
The InChIKey is MYBRPKDPOFBDNV-SECBINFHSA-N. The full InChI is InChI=1S/C9H8FNO/c1-9(12,6-11)7-3-2-4-8(10)5-7/h2-5,12H,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile?
(2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile has a molecular weight of 165.17 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenyl)-2-hydroxypropanenitrile is sourced from PubChem (CID 98747909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).