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

C27H21F10NO3 — CID 154983267

IUPAC1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H21F10NO3/c28-24(29)26(33,34)40-18-4-1-3-16(13-18)21-12-11-20-19(15-7-9-17(10-8-15)41-27(35,36)37)5-2-6-22(20)38(21)14-23(39)25(30,31)32/h1-10,13,21,23-24,39H,11-12,14H2/t21-,23?/m1/s1
InChIKeyCJGFLSMKDCVJOR-FKHAVUOCSA-N
MW597.45 g/mol
LogP7.91
Rot. Bonds8

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

1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 154983267) has the molecular formula C27H21F10NO3 and a molecular weight of 597.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
PubChem CID154983267
Molecular FormulaC27H21F10NO3
Molecular Weight597.45 g/mol
Exact Mass597.14
IUPAC Name1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H21F10NO3/c28-24(29)26(33,34)40-18-4-1-3-16(13-18)21-12-11-20-19(15-7-9-17(10-8-15)41-27(35,36)37)5-2-6-22(20)38(21)14-23(39)25(30,31)32/h1-10,13,21,23-24,39H,11-12,14H2/t21-,23?/m1/s1
InChIKeyCJGFLSMKDCVJOR-FKHAVUOCSA-N
XLogP7.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.45
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 154983267) is 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is OC(CN1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The InChIKey is CJGFLSMKDCVJOR-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H21F10NO3/c28-24(29)26(33,34)40-18-4-1-3-16(13-18)21-12-11-20-19(15-7-9-17(10-8-15)41-27(35,36)37)5-2-6-22(20)38(21)14-23(39)25(30,31)32/h1-10,13,21,23-24,39H,11-12,14H2/t21-,23?/m1/s1.
What are the key properties of 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 597.45 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 154983267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).