3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline

C30H19F7N2O — CID 11853546

IUPAC3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESFc1c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)cccc1C(F)(F)F
InChIInChI=1S/C30H19F7N2O/c31-27-20(10-5-13-23(27)29(32,33)34)17-40-21-11-4-9-19(16-21)26-22-12-6-14-24(30(35,36)37)28(22)39-38-25(26)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2
InChIKeyCGTFWGIWVIWUQF-UHFFFAOYSA-N
MW556.48 g/mol
LogP8.64
Rot. Bonds6

About 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline

3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline (PubChem CID 11853546) has the molecular formula C30H19F7N2O and a molecular weight of 556.48 g/mol. Its IUPAC name is 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline.

Molecular Properties

Compound Name3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
PubChem CID11853546
Molecular FormulaC30H19F7N2O
Molecular Weight556.48 g/mol
Exact Mass556.14
IUPAC Name3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESFc1c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)cccc1C(F)(F)F
InChIInChI=1S/C30H19F7N2O/c31-27-20(10-5-13-23(27)29(32,33)34)17-40-21-11-4-9-19(16-21)26-22-12-6-14-24(30(35,36)37)28(22)39-38-25(26)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2
InChIKeyCGTFWGIWVIWUQF-UHFFFAOYSA-N
XLogP8.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The IUPAC name of 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline (CID 11853546) is 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline.
What is the SMILES notation for 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The canonical SMILES for 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline is Fc1c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)cccc1C(F)(F)F.
What is the InChIKey of 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The InChIKey is CGTFWGIWVIWUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F7N2O/c31-27-20(10-5-13-23(27)29(32,33)34)17-40-21-11-4-9-19(16-21)26-22-12-6-14-24(30(35,36)37)28(22)39-38-25(26)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2.
What are the key properties of 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline has a molecular weight of 556.48 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline is sourced from PubChem (CID 11853546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).