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

C27H23F10NO3 — CID 89321291

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

(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 89321291) has the molecular formula C27H23F10NO3 and a molecular weight of 599.47 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
• PubChem CID: 89321291
• Molecular Formula: C27H23F10NO3
• Molecular Weight: 599.47 g/mol
• Exact Mass: 599.15
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
• SMILES: O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1C1C=C(OC(F)(F)C(F)F)C=CC1)C(F)(F)F
• InChI: InChI=1S/C27H23F10NO3/c28-24(29)26(33,34)40-17-6-2-5-16(13-17)21-11-10-20-19(15-4-1-7-18(12-15)41-27(35,36)37)8-3-9-22(20)38(21)14-23(39)25(30,31)32/h1-4,6-9,12-13,16,21,23-24,39H,5,10-11,14H2/t16?,21-,23-/m1/s1
• InChIKey: BHEMOUJGQQBPJI-KDTADFBSSA-N
• XLogP: 7.63
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 89321291) is (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1C1C=C(OC(F)(F)C(F)F)C=CC1)C(F)(F)F.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The InChIKey is BHEMOUJGQQBPJI-KDTADFBSSA-N. The full InChI is InChI=1S/C27H23F10NO3/c28-24(29)26(33,34)40-17-6-2-5-16(13-17)21-11-10-20-19(15-4-1-7-18(12-15)41-27(35,36)37)8-3-9-22(20)38(21)14-23(39)25(30,31)32/h1-4,6-9,12-13,16,21,23-24,39H,5,10-11,14H2/t16?,21-,23-/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 599.47 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 89321291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).