4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile

C10H6F3NO2 — CID 171019981

IUPAC4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)(F)F)c(C#N)cc1O
InChIInChI=1S/C10H6F3NO2/c1-5(15)7-3-8(10(11,12)13)6(4-14)2-9(7)16/h2-3,16H,1H3
InChIKeyUAVHBLZTNHXEOV-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.49
Rot. Bonds1

About 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile

4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile (PubChem CID 171019981) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
PubChem CID171019981
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)(F)F)c(C#N)cc1O
InChIInChI=1S/C10H6F3NO2/c1-5(15)7-3-8(10(11,12)13)6(4-14)2-9(7)16/h2-3,16H,1H3
InChIKeyUAVHBLZTNHXEOV-UHFFFAOYSA-N
XLogP2.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile 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

5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 171019026
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile (CID 171019981) is 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C(F)(F)F)c(C#N)cc1O.
What is the InChIKey of 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is UAVHBLZTNHXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c1-5(15)7-3-8(10(11,12)13)6(4-14)2-9(7)16/h2-3,16H,1H3.
What are the key properties of 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile?
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 229.16 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).