propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile

C13H13F3N2 — CID 163942227

IUPACpropanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESCCC#N.N#CCCc1ccccc1C(F)(F)F
InChIInChI=1S/C10H8F3N.C3H5N/c11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;1-2-3-4/h1-2,4,6H,3,5H2;2H2,1H3
InChIKeyRRZLWFLZFGNGCR-UHFFFAOYSA-N
MW254.25 g/mol
LogP4.08
Rot. Bonds2

About propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile

propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 163942227) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Namepropanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
PubChem CID163942227
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Namepropanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESCCC#N.N#CCCc1ccccc1C(F)(F)F
InChIInChI=1S/C10H8F3N.C3H5N/c11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;1-2-3-4/h1-2,4,6H,3,5H2;2H2,1H3
InChIKeyRRZLWFLZFGNGCR-UHFFFAOYSA-N
XLogP4.08
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile 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-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-(2-ethylphenyl)propanenitrile
CID 66922465
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile
CID 164900875
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile
CID 62646391
2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 54101438
3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702

Frequently Asked Questions

What is the IUPAC name of propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile (CID 163942227) is propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile is CCC#N.N#CCCc1ccccc1C(F)(F)F.
What is the InChIKey of propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is RRZLWFLZFGNGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N.C3H5N/c11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;1-2-3-4/h1-2,4,6H,3,5H2;2H2,1H3.
What are the key properties of propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile?
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 254.25 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 163942227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).