1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one

C22H12F6N2O — CID 44608664

IUPAC1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2F)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H12F6N2O/c23-13-9-8-12(17(24)10-13)11-30-18-7-2-1-4-14(18)21(31)20(29-30)15-5-3-6-16(19(15)25)22(26,27)28/h1-10H,11H2
InChIKeyLXIOHICKWPDPGF-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.55
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one

1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one (PubChem CID 44608664) has the molecular formula C22H12F6N2O and a molecular weight of 434.34 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
PubChem CID44608664
Molecular FormulaC22H12F6N2O
Molecular Weight434.34 g/mol
Exact Mass434.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2F)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H12F6N2O/c23-13-9-8-12(17(24)10-13)11-30-18-7-2-1-4-14(18)21(31)20(29-30)15-5-3-6-16(19(15)25)22(26,27)28/h1-10H,11H2
InChIKeyLXIOHICKWPDPGF-UHFFFAOYSA-N
XLogP5.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one (CID 44608664) is 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one is O=c1c(-c2cccc(C(F)(F)F)c2F)nn(Cc2ccc(F)cc2F)c2ccccc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
The InChIKey is LXIOHICKWPDPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N2O/c23-13-9-8-12(17(24)10-13)11-30-18-7-2-1-4-14(18)21(31)20(29-30)15-5-3-6-16(19(15)25)22(26,27)28/h1-10H,11H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one has a molecular weight of 434.34 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one is sourced from PubChem (CID 44608664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).