5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline

C17H14BrF4NO — CID 25257233

IUPAC5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)C(F)(F)Oc1cccc(C2CCc3c(Br)cccc3N2)c1
InChIInChI=1S/C17H14BrF4NO/c18-13-5-2-6-15-12(13)7-8-14(23-15)10-3-1-4-11(9-10)24-17(21,22)16(19)20/h1-6,9,14,16,23H,7-8H2
InChIKeyYPHYXKSYJDAHGF-UHFFFAOYSA-N
MW404.20 g/mol
LogP5.79
Rot. Bonds4

About 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline

5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 25257233) has the molecular formula C17H14BrF4NO and a molecular weight of 404.20 g/mol. Its IUPAC name is 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
PubChem CID25257233
Molecular FormulaC17H14BrF4NO
Molecular Weight404.20 g/mol
Exact Mass403.02
IUPAC Name5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)C(F)(F)Oc1cccc(C2CCc3c(Br)cccc3N2)c1
InChIInChI=1S/C17H14BrF4NO/c18-13-5-2-6-15-12(13)7-8-14(23-15)10-3-1-4-11(9-10)24-17(21,22)16(19)20/h1-6,9,14,16,23H,7-8H2
InChIKeyYPHYXKSYJDAHGF-UHFFFAOYSA-N
XLogP5.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.20
LogP ≤ 55.79
H-Bond Donors ≤ 51
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-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (CID 25257233) is 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is FC(F)C(F)(F)Oc1cccc(C2CCc3c(Br)cccc3N2)c1.
What is the InChIKey of 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is YPHYXKSYJDAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF4NO/c18-13-5-2-6-15-12(13)7-8-14(23-15)10-3-1-4-11(9-10)24-17(21,22)16(19)20/h1-6,9,14,16,23H,7-8H2.
What are the key properties of 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 404.20 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 25257233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).