N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine

C13H14F3N3 — CID 107975197

IUPACN-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cn(C)cn1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3N3/c1-3-17-13(10-6-19(2)7-18-10)8-4-5-9(14)12(16)11(8)15/h4-7,13,17H,3H2,1-2H3
InChIKeyZQOMCPIKZOBNGJ-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.54
Rot. Bonds4

About N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine

N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 107975197) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID107975197
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cn(C)cn1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3N3/c1-3-17-13(10-6-19(2)7-18-10)8-4-5-9(14)12(16)11(8)15/h4-7,13,17H,3H2,1-2H3
InChIKeyZQOMCPIKZOBNGJ-UHFFFAOYSA-N
XLogP2.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine 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

N-[(2-chloro-5-fluorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107977844
N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107973322
N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107976854
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107978068
N-[(4-methyl-2-pyridinyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 63840403
N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 105146439
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107978064
N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977964
N-[(1-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107974876
N-[(3-ethylphenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107976676
N-[(2,5-dimethoxyphenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107975141
N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115827042

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 107975197) is N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1cn(C)cn1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is ZQOMCPIKZOBNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-3-17-13(10-6-19(2)7-18-10)8-4-5-9(14)12(16)11(8)15/h4-7,13,17H,3H2,1-2H3.
What are the key properties of N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 269.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 107975197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).