2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one

C15H16F6N4O — CID 141174269

IUPAC2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cnc(C(F)(F)F)n1C)c1cnc(C(F)(F)F)n1C
InChIInChI=1S/C15H16F6N4O/c1-7(9-5-22-12(24(9)3)14(16,17)18)11(26)8(2)10-6-23-13(25(10)4)15(19,20)21/h5-8H,1-4H3
InChIKeyVMHQAVDLGBJEQG-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.67
Rot. Bonds4

About 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one

2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one (PubChem CID 141174269) has the molecular formula C15H16F6N4O and a molecular weight of 382.31 g/mol. Its IUPAC name is 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one
PubChem CID141174269
Molecular FormulaC15H16F6N4O
Molecular Weight382.31 g/mol
Exact Mass382.12
IUPAC Name2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cnc(C(F)(F)F)n1C)c1cnc(C(F)(F)F)n1C
InChIInChI=1S/C15H16F6N4O/c1-7(9-5-22-12(24(9)3)14(16,17)18)11(26)8(2)10-6-23-13(25(10)4)15(19,20)21/h5-8H,1-4H3
InChIKeyVMHQAVDLGBJEQG-UHFFFAOYSA-N
XLogP3.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
The IUPAC name of 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one (CID 141174269) is 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one is CC(C(=O)C(C)c1cnc(C(F)(F)F)n1C)c1cnc(C(F)(F)F)n1C.
What is the InChIKey of 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
The InChIKey is VMHQAVDLGBJEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N4O/c1-7(9-5-22-12(24(9)3)14(16,17)18)11(26)8(2)10-6-23-13(25(10)4)15(19,20)21/h5-8H,1-4H3.
What are the key properties of 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one has a molecular weight of 382.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-methyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one is sourced from PubChem (CID 141174269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).