2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile

C13H15F3N2 — CID 103367853

IUPAC2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C13H15F3N2/c1-3-18(9-11(8-17)13(14,15)16)12-6-4-10(2)5-7-12/h4-7,11H,3,9H2,1-2H3
InChIKeyFGPKBCFJTFTJJU-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.52
Rot. Bonds4

About 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile

2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367853) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367853
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C13H15F3N2/c1-3-18(9-11(8-17)13(14,15)16)12-6-4-10(2)5-7-12/h4-7,11H,3,9H2,1-2H3
InChIKeyFGPKBCFJTFTJJU-UHFFFAOYSA-N
XLogP3.52
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile 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-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367670
2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367269
2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103773405
N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 10262797
N-tert-butyl-N'-ethyl-2-methyl-N'-(4-methylphenyl)propane-1,3-diamine
CID 62437274
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367790
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
CID 54988524
2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367652
1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine
CID 65296088
1-N-ethyl-3-methoxy-2-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
CID 107505630
1-(2,5-dimethylphenyl)-N'-ethyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 63470194

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile (CID 103367853) is 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile is CCN(CC(C#N)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is FGPKBCFJTFTJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-3-18(9-11(8-17)13(14,15)16)12-6-4-10(2)5-7-12/h4-7,11H,3,9H2,1-2H3.
What are the key properties of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile?
2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 256.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).