2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline

C17H12BrClFN — CID 66461648

IUPAC2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline
SMILESFc1cccc(Cl)c1C(Br)Cc1ccc2ccccc2n1
InChIInChI=1S/C17H12BrClFN/c18-13(17-14(19)5-3-6-15(17)20)10-12-9-8-11-4-1-2-7-16(11)21-12/h1-9,13H,10H2
InChIKeyKVMSHLIRDMOPIV-UHFFFAOYSA-N
MW364.65 g/mol
LogP5.71
Rot. Bonds3

About 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline

2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline (PubChem CID 66461648) has the molecular formula C17H12BrClFN and a molecular weight of 364.65 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline.

Molecular Properties

Compound Name2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline
PubChem CID66461648
Molecular FormulaC17H12BrClFN
Molecular Weight364.65 g/mol
Exact Mass362.98
IUPAC Name2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline
SMILESFc1cccc(Cl)c1C(Br)Cc1ccc2ccccc2n1
InChIInChI=1S/C17H12BrClFN/c18-13(17-14(19)5-3-6-15(17)20)10-12-9-8-11-4-1-2-7-16(11)21-12/h1-9,13H,10H2
InChIKeyKVMSHLIRDMOPIV-UHFFFAOYSA-N
XLogP5.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline?
The IUPAC name of 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline (CID 66461648) is 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline.
What is the SMILES notation for 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline?
The canonical SMILES for 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline is Fc1cccc(Cl)c1C(Br)Cc1ccc2ccccc2n1.
What is the InChIKey of 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline?
The InChIKey is KVMSHLIRDMOPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN/c18-13(17-14(19)5-3-6-15(17)20)10-12-9-8-11-4-1-2-7-16(11)21-12/h1-9,13H,10H2.
What are the key properties of 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline?
2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline has a molecular weight of 364.65 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline is sourced from PubChem (CID 66461648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).