2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine

C9H14F3N3O — CID 79983057

IUPAC2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine
SMILESNCCc1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-16-4-3-15-5-8(1-2-13)14-7-15/h5,7H,1-4,6,13H2
InChIKeyXURNXCQUJWWGPI-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.96
Rot. Bonds6

About 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine

2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine (PubChem CID 79983057) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine
PubChem CID79983057
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine
SMILESNCCc1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-16-4-3-15-5-8(1-2-13)14-7-15/h5,7H,1-4,6,13H2
InChIKeyXURNXCQUJWWGPI-UHFFFAOYSA-N
XLogP0.96
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethylhistamine
CID 44292270
2-(1-Isopropyl-1H-imidazol-4-yl)ethanamine
CID 585835
2-(1-Isopropyl-1H-imidazol-5-yl)ethanamine
CID 18722276
2-(1-methyl-1H-imidazol-4-yl)morpholine
CID 82597427
2-{5H,6H,8H-imidazo[2,1-c][1,4]oxazin-3-yl}ethan-1-amine dihydrochloride
CID 155858523
a-Trifluoromethylhistamine
CID 112712238
alpha-Fluromethylhistamine
CID 129673827
a-Fluoro-methyl-histamine
CID 129729689
2-[1-(2-Methoxyethyl)-5-methyl-1H-imidazol-2-YL]ethan-1-amine
CID 86820595
2-(1-ethyl-1H-imidazol-5-yl)ethan-1-amine
CID 18722269
1-Methylhistamine, N-trifluoroacetyl-
CID 6422110
2-[1-(2-Fluoroethyl)imidazol-4-yl]ethanamine
CID 57466823

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine (CID 79983057) is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine is NCCc1cn(CCOCC(F)(F)F)cn1.
What is the InChIKey of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine?
The InChIKey is XURNXCQUJWWGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)6-16-4-3-15-5-8(1-2-13)14-7-15/h5,7H,1-4,6,13H2.
What are the key properties of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine?
2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine has a molecular weight of 237.22 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 79983057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).