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

C10H5F3N2O — CID 171020128

IUPAC5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)c(O)cc1C(F)(F)F
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)8-4-9(16)7(5-15)3-6(8)1-2-14/h3-4,16H,1H2
InChIKeyRKUFCSJJMMERQA-UHFFFAOYSA-N
MW226.16 g/mol
LogP2.35
Rot. Bonds1

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

5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile (PubChem CID 171020128) has the molecular formula C10H5F3N2O and a molecular weight of 226.16 g/mol. Its IUPAC name is 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
PubChem CID171020128
Molecular FormulaC10H5F3N2O
Molecular Weight226.16 g/mol
Exact Mass226.04
IUPAC Name5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)c(O)cc1C(F)(F)F
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)8-4-9(16)7(5-15)3-6(8)1-2-14/h3-4,16H,1H2
InChIKeyRKUFCSJJMMERQA-UHFFFAOYSA-N
XLogP2.35
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(cyanomethyl)-2-hydroxy-4-(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

4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile
CID 177068334
5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
5-(cyanomethyl)-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 166912974
2-[6-(difluoromethyl)-5-hydroxy-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118842791

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile (CID 171020128) is 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile is N#CCc1cc(C#N)c(O)cc1C(F)(F)F.
What is the InChIKey of 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is RKUFCSJJMMERQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O/c11-10(12,13)8-4-9(16)7(5-15)3-6(8)1-2-14/h3-4,16H,1H2.
What are the key properties of 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile?
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 226.16 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171020128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).