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

C52H42F16N2O4 — CID 161482814

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.OC(CN1c2cccc(-c3cccc(F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/2C26H21F8NO2/c2*27-17-6-1-4-15(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/h2*1-9,12-13,21,23-24,36H,10-11,14H2
InChIKeyWEOXJXNHTMEYQH-UHFFFAOYSA-N
MW1062.89 g/mol
LogP14.29
Rot. Bonds14

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 161482814) has the molecular formula C52H42F16N2O4 and a molecular weight of 1062.89 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 CID161482814
Molecular FormulaC52H42F16N2O4
Molecular Weight1062.89 g/mol
Exact Mass1062.29
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.OC(CN1c2cccc(-c3cccc(F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/2C26H21F8NO2/c2*27-17-6-1-4-15(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/h2*1-9,12-13,21,23-24,36H,10-11,14H2
InChIKeyWEOXJXNHTMEYQH-UHFFFAOYSA-N
XLogP14.29
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.89
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 161482814) 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.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 WEOXJXNHTMEYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21F8NO2/c2*27-17-6-1-4-15(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/h2*1-9,12-13,21,23-24,36H,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 1062.89 g/mol, XLogP of 14.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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 161482814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).