6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline

C17H14BrClFN — CID 90077999

IUPAC6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline
SMILESC=C(c1c(F)cccc1Cl)N1CCCc2cc(Br)ccc21
InChIInChI=1S/C17H14BrClFN/c1-11(17-14(19)5-2-6-15(17)20)21-9-3-4-12-10-13(18)7-8-16(12)21/h2,5-8,10H,1,3-4,9H2
InChIKeyFMKKBXFFKIDJAE-UHFFFAOYSA-N
MW366.66 g/mol
LogP5.67
Rot. Bonds2

About 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline

6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline (PubChem CID 90077999) has the molecular formula C17H14BrClFN and a molecular weight of 366.66 g/mol. Its IUPAC name is 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline
PubChem CID90077999
Molecular FormulaC17H14BrClFN
Molecular Weight366.66 g/mol
Exact Mass365.00
IUPAC Name6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline
SMILESC=C(c1c(F)cccc1Cl)N1CCCc2cc(Br)ccc21
InChIInChI=1S/C17H14BrClFN/c1-11(17-14(19)5-2-6-15(17)20)21-9-3-4-12-10-13(18)7-8-16(12)21/h2,5-8,10H,1,3-4,9H2
InChIKeyFMKKBXFFKIDJAE-UHFFFAOYSA-N
XLogP5.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline (CID 90077999) is 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline is C=C(c1c(F)cccc1Cl)N1CCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline?
The InChIKey is FMKKBXFFKIDJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN/c1-11(17-14(19)5-2-6-15(17)20)21-9-3-4-12-10-13(18)7-8-16(12)21/h2,5-8,10H,1,3-4,9H2.
What are the key properties of 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline?
6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline has a molecular weight of 366.66 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 90077999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).