1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline

C23H16F6N2O — CID 90757329

IUPAC1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline
SMILESCOc1cccc2c1N(Cc1ccc(F)cc1F)N=C(c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C23H16F6N2O/c1-32-20-7-2-4-13-10-19(16-5-3-6-17(21(16)26)23(27,28)29)30-31(22(13)20)12-14-8-9-15(24)11-18(14)25/h2-9,11H,10,12H2,1H3
InChIKeyQSWACMCPTODMEG-UHFFFAOYSA-N
MW450.38 g/mol
LogP6.10
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline

1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline (PubChem CID 90757329) has the molecular formula C23H16F6N2O and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline
PubChem CID90757329
Molecular FormulaC23H16F6N2O
Molecular Weight450.38 g/mol
Exact Mass450.12
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline
SMILESCOc1cccc2c1N(Cc1ccc(F)cc1F)N=C(c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C23H16F6N2O/c1-32-20-7-2-4-13-10-19(16-5-3-6-17(21(16)26)23(27,28)29)30-31(22(13)20)12-14-8-9-15(24)11-18(14)25/h2-9,11H,10,12H2,1H3
InChIKeyQSWACMCPTODMEG-UHFFFAOYSA-N
XLogP6.10
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 56.10
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]-8-methoxy-4H-cinnoline?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline (CID 90757329) is 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline is COc1cccc2c1N(Cc1ccc(F)cc1F)N=C(c1cccc(C(F)(F)F)c1F)C2.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline?
The InChIKey is QSWACMCPTODMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O/c1-32-20-7-2-4-13-10-19(16-5-3-6-17(21(16)26)23(27,28)29)30-31(22(13)20)12-14-8-9-15(24)11-18(14)25/h2-9,11H,10,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline?
1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline has a molecular weight of 450.38 g/mol, XLogP of 6.10, 4 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]-8-methoxy-4H-cinnoline is sourced from PubChem (CID 90757329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).