5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

C13H15FN2O — CID 112634235

IUPAC5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H15FN2O/c1-13(2)11(6-12(13)17)16-10-4-3-9(14)5-8(10)7-15/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyNASVWUUARZVBRW-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.27
Rot. Bonds2

About 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (PubChem CID 112634235) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
PubChem CID112634235
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H15FN2O/c1-13(2)11(6-12(13)17)16-10-4-3-9(14)5-8(10)7-15/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyNASVWUUARZVBRW-UHFFFAOYSA-N
XLogP2.27
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile 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 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (CID 112634235) is 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is CC1(C)C(O)CC1Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The InChIKey is NASVWUUARZVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-13(2)11(6-12(13)17)16-10-4-3-9(14)5-8(10)7-15/h3-5,11-12,16-17H,6H2,1-2H3.
What are the key properties of 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 112634235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).