(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

C105H83BBrF37N4O13 — CID 159981204

About (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 159981204) has the molecular formula C105H83BBrF37N4O13 and a molecular weight of 2402.48 g/mol. Its IUPAC name is (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
• PubChem CID: 159981204
• Molecular Formula: C105H83BBrF37N4O13
• Molecular Weight: 2402.48 g/mol
• Exact Mass: 2400.46
• IUPAC Name: (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
• SMILES: FC(F)(F)C1CO1.FC(F)C(F)(F)Oc1cccc([C@@H]2CCc3c(Br)cccc3N2)c1.FC(F)C(F)(F)Oc1cccc([C@@H]2CCc3c(cccc3-c3cccc(OC(F)(F)F)c3)N2)c1.OB(O)c1cccc(OC(F)(F)F)c1.O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/2C27H21F10NO3.C24H18F7NO2.C17H14BrF4NO.C7H6BF3O3.C3H3F3O/c2*28-24(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;25-22(26)23(27,28)33-16-6-2-5-15(13-16)20-11-10-19-18(8-3-9-21(19)32-20)14-4-1-7-17(12-14)34-24(29,30)31;18-13-5-2-6-15-12(13)7-8-14(23-15)10-3-1-4-11(9-10)24-17(21,22)16(19)20;9-7(10,11)14-6-3-1-2-5(4-6)8(12)13;4-3(5,6)2-1-7-2/h2*1-9,12-13,21,23-24,39H,10-11,14H2;1-9,12-13,20,22,32H,10-11H2;1-6,9,14,16,23H,7-8H2;1-4,12-13H;2H,1H2/t21-,23+;21-,23-;20-;14-;;/m0000../s1
• InChIKey: OFUIFYMRVVQUCA-WMALOWNLSA-N
• XLogP: 30.40
• TPSA: 197.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.48
LogP ≤ 5	30.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The IUPAC name of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 159981204) is (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The canonical SMILES for (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is FC(F)(F)C1CO1.FC(F)C(F)(F)Oc1cccc([C@@H]2CCc3c(Br)cccc3N2)c1.FC(F)C(F)(F)Oc1cccc([C@@H]2CCc3c(cccc3-c3cccc(OC(F)(F)F)c3)N2)c1.OB(O)c1cccc(OC(F)(F)F)c1.O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.

What is the InChIKey of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The InChIKey is OFUIFYMRVVQUCA-WMALOWNLSA-N. The full InChI is InChI=1S/2C27H21F10NO3.C24H18F7NO2.C17H14BrF4NO.C7H6BF3O3.C3H3F3O/c2*28-24(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;25-22(26)23(27,28)33-16-6-2-5-15(13-16)20-11-10-19-18(8-3-9-21(19)32-20)14-4-1-7-17(12-14)34-24(29,30)31;18-13-5-2-6-15-12(13)7-8-14(23-15)10-3-1-4-11(9-10)24-17(21,22)16(19)20;9-7(10,11)14-6-3-1-2-5(4-6)8(12)13;4-3(5,6)2-1-7-2/h2*1-9,12-13,21,23-24,39H,10-11,14H2;1-9,12-13,20,22,32H,10-11H2;1-6,9,14,16,23H,7-8H2;1-4,12-13H;2H,1H2/t21-,23+;21-,23-;20-;14-;;/m0000../s1.

What are the key properties of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 2402.48 g/mol, XLogP of 30.40, 28 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 159981204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).