N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine

C13H14F3N3O — CID 119126165

IUPACN-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine
SMILESFC(F)(F)c1ccccc1OCCNCc1ncc[nH]1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-3-1-2-4-11(10)20-8-7-17-9-12-18-5-6-19-12/h1-6,17H,7-9H2,(H,18,19)
InChIKeyNFQZHMKROYMCCC-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.60
Rot. Bonds6

About N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine

N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine (PubChem CID 119126165) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine
PubChem CID119126165
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine
SMILESFC(F)(F)c1ccccc1OCCNCc1ncc[nH]1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-3-1-2-4-11(10)20-8-7-17-9-12-18-5-6-19-12/h1-6,17H,7-9H2,(H,18,19)
InChIKeyNFQZHMKROYMCCC-UHFFFAOYSA-N
XLogP2.60
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
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 N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine (CID 119126165) is N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine is FC(F)(F)c1ccccc1OCCNCc1ncc[nH]1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine?
The InChIKey is NFQZHMKROYMCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)10-3-1-2-4-11(10)20-8-7-17-9-12-18-5-6-19-12/h1-6,17H,7-9H2,(H,18,19).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine?
N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine has a molecular weight of 285.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine is sourced from PubChem (CID 119126165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).