1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

C26H21F8NO2 — CID 24774925

IUPAC1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H21F8NO2/c27-17-6-1-4-15(12-17)19-8-3-9-22-20(19)10-11-21(35(22)14-23(36)25(30,31)32)16-5-2-7-18(13-16)37-26(33,34)24(28)29/h1-9,12-13,21,23-24,36H,10-11,14H2
InChIKeyLWLARMXZMNLYBK-UHFFFAOYSA-N
MW531.44 g/mol
LogP7.15
Rot. Bonds7

About 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 24774925) has the molecular formula C26H21F8NO2 and a molecular weight of 531.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
PubChem CID24774925
Molecular FormulaC26H21F8NO2
Molecular Weight531.44 g/mol
Exact Mass531.14
IUPAC Name1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H21F8NO2/c27-17-6-1-4-15(12-17)19-8-3-9-22-20(19)10-11-21(35(22)14-23(36)25(30,31)32)16-5-2-7-18(13-16)37-26(33,34)24(28)29/h1-9,12-13,21,23-24,36H,10-11,14H2
InChIKeyLWLARMXZMNLYBK-UHFFFAOYSA-N
XLogP7.15
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 57.15
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 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 24774925) is 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is OC(CN1c2cccc(-c3cccc(F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The InChIKey is LWLARMXZMNLYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F8NO2/c27-17-6-1-4-15(12-17)19-8-3-9-22-20(19)10-11-21(35(22)14-23(36)25(30,31)32)16-5-2-7-18(13-16)37-26(33,34)24(28)29/h1-9,12-13,21,23-24,36H,10-11,14H2.
What are the key properties of 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 531.44 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[5-(3-fluorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 24774925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).