[2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone

C18H13F3N2O — CID 21497406

IUPAC[2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone
SMILESCc1cncn1-c1ccc(C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13F3N2O/c1-12-10-22-11-23(12)16-8-7-14(18(19,20)21)9-15(16)17(24)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyPGGRAVWPJMZBEU-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.43
Rot. Bonds3

About [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone

[2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone (PubChem CID 21497406) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone
PubChem CID21497406
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name[2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone
SMILESCc1cncn1-c1ccc(C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13F3N2O/c1-12-10-22-11-23(12)16-8-7-14(18(19,20)21)9-15(16)17(24)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyPGGRAVWPJMZBEU-UHFFFAOYSA-N
XLogP4.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
The IUPAC name of [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone (CID 21497406) is [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
The canonical SMILES for [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone is Cc1cncn1-c1ccc(C(F)(F)F)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
The InChIKey is PGGRAVWPJMZBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c1-12-10-22-11-23(12)16-8-7-14(18(19,20)21)9-15(16)17(24)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
[2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone has a molecular weight of 330.31 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-phenylmethanone is sourced from PubChem (CID 21497406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).