3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile

C13H15F3N2 — CID 62646391

IUPAC3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-2-11(7-8-17)18-9-10-5-3-4-6-12(10)13(14,15)16/h3-6,11,18H,2,7,9H2,1H3
InChIKeyYOPQZCSLPBNRLK-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.49
Rot. Bonds5

About 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile

3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile (PubChem CID 62646391) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile
PubChem CID62646391
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-2-11(7-8-17)18-9-10-5-3-4-6-12(10)13(14,15)16/h3-6,11,18H,2,7,9H2,1H3
InChIKeyYOPQZCSLPBNRLK-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[2-(trifluoromethyl)phenyl]ethylamino]pentanenitrile
CID 62647462
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 61240689
3-(quinolin-4-ylmethylamino)pentanenitrile
CID 55251720
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
CID 113328347
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870
N-(1-cyanobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 62645818
N-[[2-(trifluoromethyl)phenyl]methyl]octan-2-amine
CID 43220747
3-(2,2,2-trifluoroethylamino)pentanenitrile
CID 43368798

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile (CID 62646391) is 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile is CCC(CC#N)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile?
The InChIKey is YOPQZCSLPBNRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-2-11(7-8-17)18-9-10-5-3-4-6-12(10)13(14,15)16/h3-6,11,18H,2,7,9H2,1H3.
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile?
3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile has a molecular weight of 256.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile is sourced from PubChem (CID 62646391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).