1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol

C28H27F6NO3 — CID 24775283

IUPAC1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H27F6NO3/c1-17(2)26(36)16-35-24(19-7-4-9-21(15-19)38-28(32,33)34)13-12-23-22(10-5-11-25(23)35)18-6-3-8-20(14-18)37-27(29,30)31/h3-11,14-15,17,24,26,36H,12-13,16H2,1-2H3
InChIKeyGVFXYYZPLUMFBC-UHFFFAOYSA-N
MW539.52 g/mol
LogP7.66
Rot. Bonds7

About 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol

1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol (PubChem CID 24775283) has the molecular formula C28H27F6NO3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol
PubChem CID24775283
Molecular FormulaC28H27F6NO3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Name1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H27F6NO3/c1-17(2)26(36)16-35-24(19-7-4-9-21(15-19)38-28(32,33)34)13-12-23-22(10-5-11-25(23)35)18-6-3-8-20(14-18)37-27(29,30)31/h3-11,14-15,17,24,26,36H,12-13,16H2,1-2H3
InChIKeyGVFXYYZPLUMFBC-UHFFFAOYSA-N
XLogP7.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol?
The IUPAC name of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol (CID 24775283) is 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol?
The canonical SMILES for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol is CC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol?
The InChIKey is GVFXYYZPLUMFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6NO3/c1-17(2)26(36)16-35-24(19-7-4-9-21(15-19)38-28(32,33)34)13-12-23-22(10-5-11-25(23)35)18-6-3-8-20(14-18)37-27(29,30)31/h3-11,14-15,17,24,26,36H,12-13,16H2,1-2H3.
What are the key properties of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol?
1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol has a molecular weight of 539.52 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 24775283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).