2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile

C13H16FN — CID 82077124

IUPAC2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
SMILESCc1cc(C(C#N)CC(C)C)ccc1F
InChIInChI=1S/C13H16FN/c1-9(2)6-12(8-15)11-4-5-13(14)10(3)7-11/h4-5,7,9,12H,6H2,1-3H3
InChIKeyQUDKFKMHGYJOQW-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.79
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile

2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile (PubChem CID 82077124) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
PubChem CID82077124
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
SMILESCc1cc(C(C#N)CC(C)C)ccc1F
InChIInChI=1S/C13H16FN/c1-9(2)6-12(8-15)11-4-5-13(14)10(3)7-11/h4-5,7,9,12H,6H2,1-3H3
InChIKeyQUDKFKMHGYJOQW-UHFFFAOYSA-N
XLogP3.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile 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-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene
CID 82093449
1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 60929106
1-(4-fluoro-3-methylphenyl)-3,5-dimethylhexan-1-ol
CID 114200460
2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
CID 82079823
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960512
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile (CID 82077124) is 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile is Cc1cc(C(C#N)CC(C)C)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile?
The InChIKey is QUDKFKMHGYJOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-9(2)6-12(8-15)11-4-5-13(14)10(3)7-11/h4-5,7,9,12H,6H2,1-3H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile?
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile has a molecular weight of 205.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile is sourced from PubChem (CID 82077124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).