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

C17H14BrF4NO — CID 59009817

IUPAC5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)C(F)(F)Oc1ccc(C2CCc3c(Br)cccc3N2)cc1
InChIInChI=1S/C17H14BrF4NO/c18-13-2-1-3-15-12(13)8-9-14(23-15)10-4-6-11(7-5-10)24-17(21,22)16(19)20/h1-7,14,16,23H,8-9H2
InChIKeyPFRNUHVEMFIFEH-UHFFFAOYSA-N
MW404.20 g/mol
LogP5.79
Rot. Bonds4

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

5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 59009817) has the molecular formula C17H14BrF4NO and a molecular weight of 404.20 g/mol. Its IUPAC name is 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
PubChem CID59009817
Molecular FormulaC17H14BrF4NO
Molecular Weight404.20 g/mol
Exact Mass403.02
IUPAC Name5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)C(F)(F)Oc1ccc(C2CCc3c(Br)cccc3N2)cc1
InChIInChI=1S/C17H14BrF4NO/c18-13-2-1-3-15-12(13)8-9-14(23-15)10-4-6-11(7-5-10)24-17(21,22)16(19)20/h1-7,14,16,23H,8-9H2
InChIKeyPFRNUHVEMFIFEH-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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Related Compounds

5-Bromo-7-methoxy-1,2,3,4-tetrahydroquinoline
CID 84703171
4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3450121
3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline
CID 134948377
-6-Bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 172643185
6-Bromo-2-(4-methoxyphenyl)-3-phenyl-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 172643187
N-(3-bromophenyl)-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amine
CID 11036219
5-Bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
CID 25257233
5-Bromo-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
CID 59009761
5-bromo-1-methyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
CID 59009793
5-Bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
CID 59009801
3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 59009805
(2R)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
CID 59009810

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (CID 59009817) is 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is FC(F)C(F)(F)Oc1ccc(C2CCc3c(Br)cccc3N2)cc1.
What is the InChIKey of 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is PFRNUHVEMFIFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF4NO/c18-13-2-1-3-15-12(13)8-9-14(23-15)10-4-6-11(7-5-10)24-17(21,22)16(19)20/h1-7,14,16,23H,8-9H2.
What are the key properties of 5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
5-bromo-2-[4-(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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 59009817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).