3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline

C22H13ClF4N2 — CID 11854055

IUPAC3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline
SMILESFc1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1Cl
InChIInChI=1S/C22H13ClF4N2/c23-17-12-14(9-10-18(17)24)20-15-7-4-8-16(22(25,26)27)21(15)29-28-19(20)11-13-5-2-1-3-6-13/h1-10,12H,11H2
InChIKeyGBOLGMUNDDVQQU-UHFFFAOYSA-N
MW416.81 g/mol
LogP6.70
Rot. Bonds3

About 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline

3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline (PubChem CID 11854055) has the molecular formula C22H13ClF4N2 and a molecular weight of 416.81 g/mol. Its IUPAC name is 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline.

Molecular Properties

Compound Name3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline
PubChem CID11854055
Molecular FormulaC22H13ClF4N2
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC Name3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline
SMILESFc1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1Cl
InChIInChI=1S/C22H13ClF4N2/c23-17-12-14(9-10-18(17)24)20-15-7-4-8-16(22(25,26)27)21(15)29-28-19(20)11-13-5-2-1-3-6-13/h1-10,12H,11H2
InChIKeyGBOLGMUNDDVQQU-UHFFFAOYSA-N
XLogP6.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.81
LogP ≤ 56.70
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-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline?
The IUPAC name of 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline (CID 11854055) is 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline.
What is the SMILES notation for 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline?
The canonical SMILES for 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline is Fc1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1Cl.
What is the InChIKey of 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline?
The InChIKey is GBOLGMUNDDVQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2/c23-17-12-14(9-10-18(17)24)20-15-7-4-8-16(22(25,26)27)21(15)29-28-19(20)11-13-5-2-1-3-6-13/h1-10,12H,11H2.
What are the key properties of 3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline?
3-benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline has a molecular weight of 416.81 g/mol, XLogP of 6.70, 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-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline is sourced from PubChem (CID 11854055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).