3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile

C12H14FN — CID 114349707

IUPAC3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
SMILESCc1cc(F)ccc1CC(C)(C)C#N
InChIInChI=1S/C12H14FN/c1-9-6-11(13)5-4-10(9)7-12(2,3)8-14/h4-6H,7H2,1-3H3
InChIKeyWUSWNIANXQHBMC-UHFFFAOYSA-N
MW191.25 g/mol
LogP3.23
Rot. Bonds2

About 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile

3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile (PubChem CID 114349707) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
PubChem CID114349707
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
SMILESCc1cc(F)ccc1CC(C)(C)C#N
InChIInChI=1S/C12H14FN/c1-9-6-11(13)5-4-10(9)7-12(2,3)8-14/h4-6H,7H2,1-3H3
InChIKeyWUSWNIANXQHBMC-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile 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

1-(4-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 22063499
1-amino-3-(4-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 114346991
4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
CID 65248851
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 114349730
3-[(4-fluoro-2-methylphenyl)methyl]pentan-3-amine
CID 114347085
1-(3-chloro-2-cyclopropyl-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 114349943
3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 116927701
5-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-ol
CID 114349443
1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349945
1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350007
2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
CID 130133632

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile (CID 114349707) is 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile is Cc1cc(F)ccc1CC(C)(C)C#N.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is WUSWNIANXQHBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-9-6-11(13)5-4-10(9)7-12(2,3)8-14/h4-6H,7H2,1-3H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile?
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 191.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 114349707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).