2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

C13H14F3N3 — CID 60658022

IUPAC2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)c1ccc(CNCCn2ccnc2)cc1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)12-3-1-11(2-4-12)9-17-5-7-19-8-6-18-10-19/h1-4,6,8,10,17H,5,7,9H2
InChIKeySWHVWOISACNWEW-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.69
Rot. Bonds5

About 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 60658022) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID60658022
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)c1ccc(CNCCn2ccnc2)cc1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)12-3-1-11(2-4-12)9-17-5-7-19-8-6-18-10-19/h1-4,6,8,10,17H,5,7,9H2
InChIKeySWHVWOISACNWEW-UHFFFAOYSA-N
XLogP2.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 60658022) is 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is FC(F)(F)c1ccc(CNCCn2ccnc2)cc1.
What is the InChIKey of 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is SWHVWOISACNWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)12-3-1-11(2-4-12)9-17-5-7-19-8-6-18-10-19/h1-4,6,8,10,17H,5,7,9H2.
What are the key properties of 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 269.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 60658022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).