2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine

C9H14F3N3O — CID 66146499

IUPAC2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cncn1CC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-16-3-2-13-4-8-5-14-7-15(8)6-9(10,11)12/h5,7,13H,2-4,6H2,1H3
InChIKeyCKTWTWVKNFZBOY-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.18
Rot. Bonds6

About 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine

2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine (PubChem CID 66146499) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine
PubChem CID66146499
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cncn1CC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-16-3-2-13-4-8-5-14-7-15(8)6-9(10,11)12/h5,7,13H,2-4,6H2,1H3
InChIKeyCKTWTWVKNFZBOY-UHFFFAOYSA-N
XLogP1.18
TPSA39.08 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 ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine (CID 66146499) is 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine is COCCNCc1cncn1CC(F)(F)F.
What is the InChIKey of 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine?
The InChIKey is CKTWTWVKNFZBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-16-3-2-13-4-8-5-14-7-15(8)6-9(10,11)12/h5,7,13H,2-4,6H2,1H3.
What are the key properties of 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine has a molecular weight of 237.22 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).