2-(3,5-difluorophenyl)-3-methylpentanenitrile

C12H13F2N — CID 79446877

IUPAC2-(3,5-difluorophenyl)-3-methylpentanenitrile
SMILESCCC(C)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-3-8(2)12(7-15)9-4-10(13)6-11(14)5-9/h4-6,8,12H,3H2,1-2H3
InChIKeyVUTDYNDEBBVKRL-UHFFFAOYSA-N
MW209.24 g/mol
LogP3.62
Rot. Bonds3

About 2-(3,5-difluorophenyl)-3-methylpentanenitrile

2-(3,5-difluorophenyl)-3-methylpentanenitrile (PubChem CID 79446877) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-3-methylpentanenitrile.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-3-methylpentanenitrile
PubChem CID79446877
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name2-(3,5-difluorophenyl)-3-methylpentanenitrile
SMILESCCC(C)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-3-8(2)12(7-15)9-4-10(13)6-11(14)5-9/h4-6,8,12H,3H2,1-2H3
InChIKeyVUTDYNDEBBVKRL-UHFFFAOYSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(3,5-difluorophenyl)-3-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

1,3-difluoro-5-(4-methylhexan-3-yl)benzene
CID 91575659
2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile
CID 54959662
2-(3-fluoro-5-propan-2-ylphenyl)propanenitrile
CID 84771980
2-(3,5-difluorophenyl)-3-methyl-N-propylpentan-1-amine
CID 79443679
1-(3-bromo-5-fluorophenyl)-2-methylbutan-1-amine
CID 79446725
N-[2-(3,5-difluorophenyl)-3-methylpentyl]cyclopropanamine
CID 79443918
1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene
CID 58063354
2-(3-fluoro-5-propan-2-ylphenyl)acetonitrile
CID 84767390
1-(3,5-difluorophenyl)propylhydrazine
CID 53402270
2-(4-fluorophenyl)-3-methylbutanedinitrile
CID 119087043
N-(1-cyanopropyl)-3,5-difluorobenzamide
CID 61119274
2-[amino-(3-fluorophenyl)methyl]butanenitrile
CID 116946249

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-3-methylpentanenitrile?
The IUPAC name of 2-(3,5-difluorophenyl)-3-methylpentanenitrile (CID 79446877) is 2-(3,5-difluorophenyl)-3-methylpentanenitrile.
What is the SMILES notation for 2-(3,5-difluorophenyl)-3-methylpentanenitrile?
The canonical SMILES for 2-(3,5-difluorophenyl)-3-methylpentanenitrile is CCC(C)C(C#N)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-3-methylpentanenitrile?
The InChIKey is VUTDYNDEBBVKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-3-8(2)12(7-15)9-4-10(13)6-11(14)5-9/h4-6,8,12H,3H2,1-2H3.
What are the key properties of 2-(3,5-difluorophenyl)-3-methylpentanenitrile?
2-(3,5-difluorophenyl)-3-methylpentanenitrile has a molecular weight of 209.24 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-3-methylpentanenitrile is sourced from PubChem (CID 79446877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).