1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one

C7H7F3N2O — CID 112712606

IUPAC1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cncn1C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c1-5(13)2-6-3-11-4-12(6)7(8,9)10/h3-4H,2H2,1H3
InChIKeyBYFHAGMCRXPVGQ-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.49
Rot. Bonds2

About 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one

1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one (PubChem CID 112712606) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one
PubChem CID112712606
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cncn1C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c1-5(13)2-6-3-11-4-12(6)7(8,9)10/h3-4H,2H2,1H3
InChIKeyBYFHAGMCRXPVGQ-UHFFFAOYSA-N
XLogP1.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one?
The IUPAC name of 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one (CID 112712606) is 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one is CC(=O)Cc1cncn1C(F)(F)F.
What is the InChIKey of 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one?
The InChIKey is BYFHAGMCRXPVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-5(13)2-6-3-11-4-12(6)7(8,9)10/h3-4H,2H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one?
1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one has a molecular weight of 192.14 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)imidazol-4-yl]propan-2-one is sourced from PubChem (CID 112712606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).