4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one

C7H7F3N2O — CID 43162790

IUPAC4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one
SMILESO=C(Cc1ncc[nH]1)CC(F)(F)F
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)4-5(13)3-6-11-1-2-12-6/h1-2H,3-4H2,(H,11,12)
InChIKeyYIBQJWPNBJSRAR-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.47
Rot. Bonds3

About 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one

4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one (PubChem CID 43162790) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one
PubChem CID43162790
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one
SMILESO=C(Cc1ncc[nH]1)CC(F)(F)F
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)4-5(13)3-6-11-1-2-12-6/h1-2H,3-4H2,(H,11,12)
InChIKeyYIBQJWPNBJSRAR-UHFFFAOYSA-N
XLogP1.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one (CID 43162790) is 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one is O=C(Cc1ncc[nH]1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one?
The InChIKey is YIBQJWPNBJSRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c8-7(9,10)4-5(13)3-6-11-1-2-12-6/h1-2H,3-4H2,(H,11,12).
What are the key properties of 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one?
4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one has a molecular weight of 192.14 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one is sourced from PubChem (CID 43162790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).