3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile

C10H10FNO2 — CID 171869760

IUPAC3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(F)ccc1C(O)C(O)C#N
InChIInChI=1S/C10H10FNO2/c1-6-4-7(11)2-3-8(6)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3
InChIKeyDKBRWBNYLOVPND-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.05
Rot. Bonds2

About 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile

3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869760) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171869760
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(F)ccc1C(O)C(O)C#N
InChIInChI=1S/C10H10FNO2/c1-6-4-7(11)2-3-8(6)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3
InChIKeyDKBRWBNYLOVPND-UHFFFAOYSA-N
XLogP1.05
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759
2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile
CID 171870269
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547
2-(4-fluoro-2-methylphenyl)propanenitrile
CID 130135001
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457195
3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870077
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile (CID 171869760) is 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile is Cc1cc(F)ccc1C(O)C(O)C#N.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is DKBRWBNYLOVPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-6-4-7(11)2-3-8(6)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile?
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 195.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).