5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline

C18H16BrF4NO — CID 59009793

IUPAC5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
SMILESCN1c2cccc(Br)c2CCC1c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C18H16BrF4NO/c1-24-15(10-9-13-14(19)3-2-4-16(13)24)11-5-7-12(8-6-11)25-18(22,23)17(20)21/h2-8,15,17H,9-10H2,1H3
InChIKeyGBJBLJJILMCZJK-UHFFFAOYSA-N
MW418.23 g/mol
LogP5.81
Rot. Bonds4

About 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline

5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline (PubChem CID 59009793) has the molecular formula C18H16BrF4NO and a molecular weight of 418.23 g/mol. Its IUPAC name is 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
PubChem CID59009793
Molecular FormulaC18H16BrF4NO
Molecular Weight418.23 g/mol
Exact Mass417.04
IUPAC Name5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
SMILESCN1c2cccc(Br)c2CCC1c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C18H16BrF4NO/c1-24-15(10-9-13-14(19)3-2-4-16(13)24)11-5-7-12(8-6-11)25-18(22,23)17(20)21/h2-8,15,17H,9-10H2,1H3
InChIKeyGBJBLJJILMCZJK-UHFFFAOYSA-N
XLogP5.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline (CID 59009793) is 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline is CN1c2cccc(Br)c2CCC1c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
The InChIKey is GBJBLJJILMCZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF4NO/c1-24-15(10-9-13-14(19)3-2-4-16(13)24)11-5-7-12(8-6-11)25-18(22,23)17(20)21/h2-8,15,17H,9-10H2,1H3.
What are the key properties of 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline has a molecular weight of 418.23 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 59009793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).