1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one

C6H5F3N2O — CID 15215849

IUPAC1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one
SMILESO=C(Cc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4(12)3-5-10-1-2-11-5/h1-2H,3H2,(H,10,11)
InChIKeyDDCSPXCYSJXYAW-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.08
Rot. Bonds2

About 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one

1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one (PubChem CID 15215849) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one
PubChem CID15215849
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one
SMILESO=C(Cc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4(12)3-5-10-1-2-11-5/h1-2H,3H2,(H,10,11)
InChIKeyDDCSPXCYSJXYAW-UHFFFAOYSA-N
XLogP1.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one (CID 15215849) is 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one is O=C(Cc1ncc[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one?
The InChIKey is DDCSPXCYSJXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)4(12)3-5-10-1-2-11-5/h1-2H,3H2,(H,10,11).
What are the key properties of 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one?
1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one has a molecular weight of 178.11 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one is sourced from PubChem (CID 15215849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).