1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one

C16H11F3N2O — CID 8834315

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one
SMILESO=c1cnn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-5-3-4-11(8-12)10-21-14-7-2-1-6-13(14)15(22)9-20-21/h1-9H,10H2
InChIKeyBBKYKRCWLOXKQM-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.46
Rot. Bonds2

About 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one

1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one (PubChem CID 8834315) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one
PubChem CID8834315
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one
SMILESO=c1cnn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-5-3-4-11(8-12)10-21-14-7-2-1-6-13(14)15(22)9-20-21/h1-9H,10H2
InChIKeyBBKYKRCWLOXKQM-UHFFFAOYSA-N
XLogP3.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one (CID 8834315) is 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one is O=c1cnn(Cc2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one?
The InChIKey is BBKYKRCWLOXKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)12-5-3-4-11(8-12)10-21-14-7-2-1-6-13(14)15(22)9-20-21/h1-9H,10H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one?
1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one has a molecular weight of 304.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-one is sourced from PubChem (CID 8834315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).