3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

C20H17BrF7NO2 — CID 59009805

IUPAC3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(Br)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H17BrF7NO2/c21-14-5-2-6-16-13(14)7-8-15(29(16)10-17(30)19(24,25)26)11-3-1-4-12(9-11)31-20(27,28)18(22)23/h1-6,9,15,17-18,30H,7-8,10H2
InChIKeyHLYMTSBHALXTIW-UHFFFAOYSA-N
MW516.25 g/mol
LogP6.10
Rot. Bonds6

About 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 59009805) has the molecular formula C20H17BrF7NO2 and a molecular weight of 516.25 g/mol. Its IUPAC name is 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID59009805
Molecular FormulaC20H17BrF7NO2
Molecular Weight516.25 g/mol
Exact Mass515.03
IUPAC Name3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(Br)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H17BrF7NO2/c21-14-5-2-6-16-13(14)7-8-15(29(16)10-17(30)19(24,25)26)11-3-1-4-12(9-11)31-20(27,28)18(22)23/h1-6,9,15,17-18,30H,7-8,10H2
InChIKeyHLYMTSBHALXTIW-UHFFFAOYSA-N
XLogP6.10
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.25
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 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) is 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1c2cccc(Br)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is HLYMTSBHALXTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF7NO2/c21-14-5-2-6-16-13(14)7-8-15(29(16)10-17(30)19(24,25)26)11-3-1-4-12(9-11)31-20(27,28)18(22)23/h1-6,9,15,17-18,30H,7-8,10H2.
What are the key properties of 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 516.25 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59009805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).