3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile

C11H10FNO3 — CID 171870556

IUPAC3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
SMILESCC(=O)c1cccc(C(O)C(O)C#N)c1F
InChIInChI=1S/C11H10FNO3/c1-6(14)7-3-2-4-8(10(7)12)11(16)9(15)5-13/h2-4,9,11,15-16H,1H3
InChIKeyRKZZAYIAEZDVEK-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.95
Rot. Bonds3

About 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile

3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870556) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870556
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
SMILESCC(=O)c1cccc(C(O)C(O)C#N)c1F
InChIInChI=1S/C11H10FNO3/c1-6(14)7-3-2-4-8(10(7)12)11(16)9(15)5-13/h2-4,9,11,15-16H,1H3
InChIKeyRKZZAYIAEZDVEK-UHFFFAOYSA-N
XLogP0.95
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171869952
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
CID 171870836
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
3-acetyl-2-fluorobenzoic acid
CID 83410719
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870240
3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile
CID 169483703

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile (CID 171870556) is 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile is CC(=O)c1cccc(C(O)C(O)C#N)c1F.
What is the InChIKey of 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is RKZZAYIAEZDVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-6(14)7-3-2-4-8(10(7)12)11(16)9(15)5-13/h2-4,9,11,15-16H,1H3.
What are the key properties of 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 223.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).