4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one

C8H9F3N2O — CID 107976968

IUPAC4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one
SMILESCn1cnc(C(=O)CCC(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O/c1-13-4-6(12-5-13)7(14)2-3-8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyHTMHJPVDKYZPOG-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.95
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one

4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one (PubChem CID 107976968) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one
PubChem CID107976968
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one
SMILESCn1cnc(C(=O)CCC(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O/c1-13-4-6(12-5-13)7(14)2-3-8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyHTMHJPVDKYZPOG-UHFFFAOYSA-N
XLogP1.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one (CID 107976968) is 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one is Cn1cnc(C(=O)CCC(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one?
The InChIKey is HTMHJPVDKYZPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-13-4-6(12-5-13)7(14)2-3-8(9,10)11/h4-5H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one?
4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one has a molecular weight of 206.17 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butan-1-one is sourced from PubChem (CID 107976968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).