2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile

C13H16FNO — CID 79133121

IUPAC2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO/c1-4-13(3,8-15)12(16)10-5-6-11(14)9(2)7-10/h5-7,12,16H,4H2,1-3H3
InChIKeyDGISAWDFWJWVAB-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.11
Rot. Bonds3

About 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile

2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile (PubChem CID 79133121) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
PubChem CID79133121
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO/c1-4-13(3,8-15)12(16)10-5-6-11(14)9(2)7-10/h5-7,12,16H,4H2,1-3H3
InChIKeyDGISAWDFWJWVAB-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile 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

2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177
2-(diethylamino)-1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-ol
CID 79063565
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
CID 113329432
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 114455019
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79136342
(4-fluoro-3-methylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 66260153
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-[hydroxy(quinolin-6-yl)methyl]-2-methylbutanenitrile
CID 79133168
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile (CID 79133121) is 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile is CCC(C)(C#N)C(O)c1ccc(F)c(C)c1.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The InChIKey is DGISAWDFWJWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-13(3,8-15)12(16)10-5-6-11(14)9(2)7-10/h5-7,12,16H,4H2,1-3H3.
What are the key properties of 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile has a molecular weight of 221.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile is sourced from PubChem (CID 79133121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).