2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile

C13H15F3N2 — CID 61224322

IUPAC2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
SMILESCCCN(CC#N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2/c1-2-7-18(8-6-17)10-11-4-3-5-12(9-11)13(14,15)16/h3-5,9H,2,7-8,10H2,1H3
InChIKeyJRYNASDXEGYRTN-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.44
Rot. Bonds5

About 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile

2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile (PubChem CID 61224322) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
PubChem CID61224322
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
SMILESCCCN(CC#N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2/c1-2-7-18(8-6-17)10-11-4-3-5-12(9-11)13(14,15)16/h3-5,9H,2,7-8,10H2,1H3
InChIKeyJRYNASDXEGYRTN-UHFFFAOYSA-N
XLogP3.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
4-methoxy-N-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 154621258
2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 155351066
2-[ethyl-[(3-fluorophenyl)methyl]amino]acetonitrile
CID 60677065
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
CID 12861903
N-butyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 154621321
2-methyl-1-[2-[prop-2-ynyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2H-pyridin-3-ol
CID 175762694
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
3-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]aniline
CID 43457992

Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
The IUPAC name of 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile (CID 61224322) is 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile is CCCN(CC#N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
The InChIKey is JRYNASDXEGYRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-2-7-18(8-6-17)10-11-4-3-5-12(9-11)13(14,15)16/h3-5,9H,2,7-8,10H2,1H3.
What are the key properties of 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile has a molecular weight of 256.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile is sourced from PubChem (CID 61224322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).