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

C23H14F6N2 — CID 11854056

IUPAC3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline
SMILESFC(F)(F)c1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C23H14F6N2/c24-22(25,26)16-11-9-15(10-12-16)20-17-7-4-8-18(23(27,28)29)21(17)31-30-19(20)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyPJONPUYQAJXLGW-UHFFFAOYSA-N
MW432.37 g/mol
LogP6.93
Rot. Bonds3

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

3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline (PubChem CID 11854056) has the molecular formula C23H14F6N2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline.

Molecular Properties

Compound Name3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline
PubChem CID11854056
Molecular FormulaC23H14F6N2
Molecular Weight432.37 g/mol
Exact Mass432.11
IUPAC Name3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline
SMILESFC(F)(F)c1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C23H14F6N2/c24-22(25,26)16-11-9-15(10-12-16)20-17-7-4-8-18(23(27,28)29)21(17)31-30-19(20)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyPJONPUYQAJXLGW-UHFFFAOYSA-N
XLogP6.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline?
The IUPAC name of 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline (CID 11854056) is 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline.
What is the SMILES notation for 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline?
The canonical SMILES for 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline is FC(F)(F)c1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline?
The InChIKey is PJONPUYQAJXLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2/c24-22(25,26)16-11-9-15(10-12-16)20-17-7-4-8-18(23(27,28)29)21(17)31-30-19(20)13-14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline?
3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline has a molecular weight of 432.37 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline is sourced from PubChem (CID 11854056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).