5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one

C9H11F3N2O — CID 82896302

IUPAC5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one
SMILESCn1cncc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-14-6-13-5-7(14)8(15)3-2-4-9(10,11)12/h5-6H,2-4H2,1H3
InChIKeyWHAUURKJWMRYLJ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.34
Rot. Bonds4

About 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one

5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one (PubChem CID 82896302) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one
PubChem CID82896302
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one
SMILESCn1cncc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-14-6-13-5-7(14)8(15)3-2-4-9(10,11)12/h5-6H,2-4H2,1H3
InChIKeyWHAUURKJWMRYLJ-UHFFFAOYSA-N
XLogP2.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one (CID 82896302) is 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one is Cn1cncc1C(=O)CCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one?
The InChIKey is WHAUURKJWMRYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-14-6-13-5-7(14)8(15)3-2-4-9(10,11)12/h5-6H,2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one?
5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one has a molecular weight of 220.19 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one is sourced from PubChem (CID 82896302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).