2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile

C8H4F3NO — CID 63076822

IUPAC2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H4F3NO/c9-5-1-4(7(13)3-12)2-6(10)8(5)11/h1-2,7,13H
InChIKeyIYQZAVUOJTUOHY-UHFFFAOYSA-N
MW187.12 g/mol
LogP1.66
Rot. Bonds1

About 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile

2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile (PubChem CID 63076822) has the molecular formula C8H4F3NO and a molecular weight of 187.12 g/mol. Its IUPAC name is 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile
PubChem CID63076822
Molecular FormulaC8H4F3NO
Molecular Weight187.12 g/mol
Exact Mass187.02
IUPAC Name2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H4F3NO/c9-5-1-4(7(13)3-12)2-6(10)8(5)11/h1-2,7,13H
InChIKeyIYQZAVUOJTUOHY-UHFFFAOYSA-N
XLogP1.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile (CID 63076822) is 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile is N#CC(O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile?
The InChIKey is IYQZAVUOJTUOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO/c9-5-1-4(7(13)3-12)2-6(10)8(5)11/h1-2,7,13H.
What are the key properties of 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile?
2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile has a molecular weight of 187.12 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 63076822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).