2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline

C24H12Cl2F3N — CID 150846477

IUPAC2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2ccc(-c3cccc(C#Cc4ccc(Cl)c(Cl)c4)c3)nc12
InChIInChI=1S/C24H12Cl2F3N/c25-20-11-9-16(14-21(20)26)8-7-15-3-1-5-18(13-15)22-12-10-17-4-2-6-19(23(17)30-22)24(27,28)29/h1-6,9-14H
InChIKeyKPCJYUFEJUWZOZ-UHFFFAOYSA-N
MW442.27 g/mol
LogP7.63
Rot. Bonds1

About 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline

2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 150846477) has the molecular formula C24H12Cl2F3N and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID150846477
Molecular FormulaC24H12Cl2F3N
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2ccc(-c3cccc(C#Cc4ccc(Cl)c(Cl)c4)c3)nc12
InChIInChI=1S/C24H12Cl2F3N/c25-20-11-9-16(14-21(20)26)8-7-15-3-1-5-18(13-15)22-12-10-17-4-2-6-19(23(17)30-22)24(27,28)29/h1-6,9-14H
InChIKeyKPCJYUFEJUWZOZ-UHFFFAOYSA-N
XLogP7.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 57.63
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 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline (CID 150846477) is 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline is FC(F)(F)c1cccc2ccc(-c3cccc(C#Cc4ccc(Cl)c(Cl)c4)c3)nc12.
What is the InChIKey of 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is KPCJYUFEJUWZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2F3N/c25-20-11-9-16(14-21(20)26)8-7-15-3-1-5-18(13-15)22-12-10-17-4-2-6-19(23(17)30-22)24(27,28)29/h1-6,9-14H.
What are the key properties of 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline?
2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 442.27 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 150846477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).