1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone

C11H16F3N3O2 — CID 134219969

IUPAC1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone
SMILESCOCNCCCn1cc(C(C)=O)nc1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-8(18)9-6-17(5-3-4-15-7-19-2)10(16-9)11(12,13)14/h6,15H,3-5,7H2,1-2H3
InChIKeyAMCJGYAAKXYCPO-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.69
Rot. Bonds7

About 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone

1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone (PubChem CID 134219969) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone
PubChem CID134219969
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone
SMILESCOCNCCCn1cc(C(C)=O)nc1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-8(18)9-6-17(5-3-4-15-7-19-2)10(16-9)11(12,13)14/h6,15H,3-5,7H2,1-2H3
InChIKeyAMCJGYAAKXYCPO-UHFFFAOYSA-N
XLogP1.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone?
The IUPAC name of 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone (CID 134219969) is 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone is COCNCCCn1cc(C(C)=O)nc1C(F)(F)F.
What is the InChIKey of 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone?
The InChIKey is AMCJGYAAKXYCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-8(18)9-6-17(5-3-4-15-7-19-2)10(16-9)11(12,13)14/h6,15H,3-5,7H2,1-2H3.
What are the key properties of 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone?
1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone has a molecular weight of 279.26 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone is sourced from PubChem (CID 134219969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).