(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

C27H22F10N2O3 — CID 71532660

IUPAC(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H22F10N2O3/c28-24(29)26(33,34)41-19-8-4-6-17(12-19)22-14-38(13-16-5-3-7-18(11-16)42-27(35,36)37)20-9-1-2-10-21(20)39(22)15-23(40)25(30,31)32/h1-12,22-24,40H,13-15H2/t22-,23+/m0/s1
InChIKeyGDNSSRQMBNDMMX-XZOQPEGZSA-N
MW612.46 g/mol
LogP7.31
Rot. Bonds9

About (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 71532660) has the molecular formula C27H22F10N2O3 and a molecular weight of 612.46 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
PubChem CID71532660
Molecular FormulaC27H22F10N2O3
Molecular Weight612.46 g/mol
Exact Mass612.15
IUPAC Name(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H22F10N2O3/c28-24(29)26(33,34)41-19-8-4-6-17(12-19)22-14-38(13-16-5-3-7-18(11-16)42-27(35,36)37)20-9-1-2-10-21(20)39(22)15-23(40)25(30,31)32/h1-12,22-24,40H,13-15H2/t22-,23+/m0/s1
InChIKeyGDNSSRQMBNDMMX-XZOQPEGZSA-N
XLogP7.31
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.46
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 71532660) is (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-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)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The InChIKey is GDNSSRQMBNDMMX-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H22F10N2O3/c28-24(29)26(33,34)41-19-8-4-6-17(12-19)22-14-38(13-16-5-3-7-18(11-16)42-27(35,36)37)20-9-1-2-10-21(20)39(22)15-23(40)25(30,31)32/h1-12,22-24,40H,13-15H2/t22-,23+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 612.46 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 71532660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).