1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C11H15F3N2O2 — CID 103146823

IUPAC1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCn1ccnc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-2-16-5-4-15-10(16)7-9(17)3-6-18-8-11(12,13)14/h4-5H,2-3,6-8H2,1H3
InChIKeyILXCDYONNSHMGM-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.98
Rot. Bonds7

About 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146823) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146823
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCn1ccnc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-2-16-5-4-15-10(16)7-9(17)3-6-18-8-11(12,13)14/h4-5H,2-3,6-8H2,1H3
InChIKeyILXCDYONNSHMGM-UHFFFAOYSA-N
XLogP1.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
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 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146823) is 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is CCn1ccnc1CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is ILXCDYONNSHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-2-16-5-4-15-10(16)7-9(17)3-6-18-8-11(12,13)14/h4-5H,2-3,6-8H2,1H3.
What are the key properties of 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 264.25 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).