2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile

C13H15F3N2 — CID 122150496

IUPAC2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile
SMILESCc1ccc(CCN(CC#N)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-11-2-4-12(5-3-11)6-8-18(9-7-17)10-13(14,15)16/h2-5H,6,8-10H2,1H3
InChIKeyGABYVZSMTFQKES-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.93
Rot. Bonds5

About 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile

2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile (PubChem CID 122150496) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile
PubChem CID122150496
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile
SMILESCc1ccc(CCN(CC#N)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-11-2-4-12(5-3-11)6-8-18(9-7-17)10-13(14,15)16/h2-5H,6,8-10H2,1H3
InChIKeyGABYVZSMTFQKES-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile 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

2-[2-phenylethyl(propyl)amino]acetonitrile
CID 55206924
2-[ethyl(2-phenylethyl)amino]acetonitrile
CID 60970456
2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile
CID 136543389
2-[propyl(2-pyridin-4-ylethyl)amino]acetonitrile
CID 55207049
ethane;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143144792
2-methyl-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-(2,2,2-trifluoroethyl)propanamide;hydrochloride
CID 119805829
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-methylphenyl)ethyl]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CID 119805827
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
2-[octyl(2-phenylethyl)amino]acetonitrile
CID 4554357
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]formamide
CID 115172601
1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene
CID 139667131
1-butyl-4-methylbenzene;N,N-dipropylbutan-1-amine;ethane
CID 156867707

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile?
The IUPAC name of 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile (CID 122150496) is 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile?
The canonical SMILES for 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile is Cc1ccc(CCN(CC#N)CC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile?
The InChIKey is GABYVZSMTFQKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-11-2-4-12(5-3-11)6-8-18(9-7-17)10-13(14,15)16/h2-5H,6,8-10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile?
2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile has a molecular weight of 256.27 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile is sourced from PubChem (CID 122150496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).