3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline

C22H14ClF3N2 — CID 11854052

IUPAC3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Cl)c3)c(Cc3ccccc3)nnc12
InChIInChI=1S/C22H14ClF3N2/c23-16-9-4-8-15(13-16)20-17-10-5-11-18(22(24,25)26)21(17)28-27-19(20)12-14-6-2-1-3-7-14/h1-11,13H,12H2
InChIKeyVAAXEJRUUCFWBD-UHFFFAOYSA-N
MW398.82 g/mol
LogP6.56
Rot. Bonds3

About 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline

3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline (PubChem CID 11854052) has the molecular formula C22H14ClF3N2 and a molecular weight of 398.82 g/mol. Its IUPAC name is 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline.

Molecular Properties

Compound Name3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline
PubChem CID11854052
Molecular FormulaC22H14ClF3N2
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Cl)c3)c(Cc3ccccc3)nnc12
InChIInChI=1S/C22H14ClF3N2/c23-16-9-4-8-15(13-16)20-17-10-5-11-18(22(24,25)26)21(17)28-27-19(20)12-14-6-2-1-3-7-14/h1-11,13H,12H2
InChIKeyVAAXEJRUUCFWBD-UHFFFAOYSA-N
XLogP6.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.82
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline?
The IUPAC name of 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline (CID 11854052) is 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline.
What is the SMILES notation for 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline?
The canonical SMILES for 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline is FC(F)(F)c1cccc2c(-c3cccc(Cl)c3)c(Cc3ccccc3)nnc12.
What is the InChIKey of 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline?
The InChIKey is VAAXEJRUUCFWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2/c23-16-9-4-8-15(13-16)20-17-10-5-11-18(22(24,25)26)21(17)28-27-19(20)12-14-6-2-1-3-7-14/h1-11,13H,12H2.
What are the key properties of 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline?
3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline has a molecular weight of 398.82 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline is sourced from PubChem (CID 11854052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).