2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol

C17H11BrCl2FNO — CID 541356

IUPAC2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol
SMILESOC(CBr)c1cc(-c2ccc(F)cc2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C17H11BrCl2FNO/c18-8-16(23)12-7-15(9-1-3-11(21)4-2-9)22-17-13(12)5-10(19)6-14(17)20/h1-7,16,23H,8H2
InChIKeyIIHTYRRGPSKHJP-UHFFFAOYSA-N
MW415.09 g/mol
LogP5.78
Rot. Bonds3

About 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol

2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol (PubChem CID 541356) has the molecular formula C17H11BrCl2FNO and a molecular weight of 415.09 g/mol. Its IUPAC name is 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol
PubChem CID541356
Molecular FormulaC17H11BrCl2FNO
Molecular Weight415.09 g/mol
Exact Mass412.94
IUPAC Name2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol
SMILESOC(CBr)c1cc(-c2ccc(F)cc2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C17H11BrCl2FNO/c18-8-16(23)12-7-15(9-1-3-11(21)4-2-9)22-17-13(12)5-10(19)6-14(17)20/h1-7,16,23H,8H2
InChIKeyIIHTYRRGPSKHJP-UHFFFAOYSA-N
XLogP5.78
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.09
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol (CID 541356) is 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol is OC(CBr)c1cc(-c2ccc(F)cc2)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
The InChIKey is IIHTYRRGPSKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2FNO/c18-8-16(23)12-7-15(9-1-3-11(21)4-2-9)22-17-13(12)5-10(19)6-14(17)20/h1-7,16,23H,8H2.
What are the key properties of 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol has a molecular weight of 415.09 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 541356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).