6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline

C24H13ClF3N — CID 171483330

IUPAC6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C24H13ClF3N/c25-18-12-14-21-20(15-18)22(17-9-5-2-6-10-17)19(23(29-21)24(26,27)28)13-11-16-7-3-1-4-8-16/h1-10,12,14-15H
InChIKeyFSENBEYWVYIPPC-UHFFFAOYSA-N
MW407.82 g/mol
LogP6.97
Rot. Bonds1

About 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline

6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline (PubChem CID 171483330) has the molecular formula C24H13ClF3N and a molecular weight of 407.82 g/mol. Its IUPAC name is 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline
PubChem CID171483330
Molecular FormulaC24H13ClF3N
Molecular Weight407.82 g/mol
Exact Mass407.07
IUPAC Name6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C24H13ClF3N/c25-18-12-14-21-20(15-18)22(17-9-5-2-6-10-17)19(23(29-21)24(26,27)28)13-11-16-7-3-1-4-8-16/h1-10,12,14-15H
InChIKeyFSENBEYWVYIPPC-UHFFFAOYSA-N
XLogP6.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline (CID 171483330) is 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline is FC(F)(F)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline?
The InChIKey is FSENBEYWVYIPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF3N/c25-18-12-14-21-20(15-18)22(17-9-5-2-6-10-17)19(23(29-21)24(26,27)28)13-11-16-7-3-1-4-8-16/h1-10,12,14-15H.
What are the key properties of 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline?
6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline has a molecular weight of 407.82 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 171483330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).