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

C27H21F10NO2 — CID 24775748

IUPAC1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(C(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H21F10NO2/c28-24(29)27(36,37)40-18-7-2-5-16(13-18)21-11-10-20-19(15-4-1-6-17(12-15)25(30,31)32)8-3-9-22(20)38(21)14-23(39)26(33,34)35/h1-9,12-13,21,23-24,39H,10-11,14H2
InChIKeyVRKMFDULORCAST-UHFFFAOYSA-N
MW581.45 g/mol
LogP8.03
Rot. Bonds7

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

1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 24775748) has the molecular formula C27H21F10NO2 and a molecular weight of 581.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
PubChem CID24775748
Molecular FormulaC27H21F10NO2
Molecular Weight581.45 g/mol
Exact Mass581.14
IUPAC Name1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(C(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H21F10NO2/c28-24(29)27(36,37)40-18-7-2-5-16(13-18)21-11-10-20-19(15-4-1-6-17(12-15)25(30,31)32)8-3-9-22(20)38(21)14-23(39)26(33,34)35/h1-9,12-13,21,23-24,39H,10-11,14H2
InChIKeyVRKMFDULORCAST-UHFFFAOYSA-N
XLogP8.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 24775748) is 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is OC(CN1c2cccc(-c3cccc(C(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The InChIKey is VRKMFDULORCAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F10NO2/c28-24(29)27(36,37)40-18-7-2-5-16(13-18)21-11-10-20-19(15-4-1-6-17(12-15)25(30,31)32)8-3-9-22(20)38(21)14-23(39)26(33,34)35/h1-9,12-13,21,23-24,39H,10-11,14H2.
What are the key properties of 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 581.45 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 24775748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).