1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol

C19H16F7NO3S — CID 123213278

IUPAC1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
SMILESCC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16F7NO3S/c1-11-2-3-12-10-13(17(28,18(21,22)23)19(24,25)26)4-9-16(12)27(11)31(29,30)15-7-5-14(20)6-8-15/h4-11,28H,2-3H2,1H3
InChIKeyIJYKLHCHXPGHHA-UHFFFAOYSA-N
MW471.39 g/mol
LogP4.67
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol (PubChem CID 123213278) has the molecular formula C19H16F7NO3S and a molecular weight of 471.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
PubChem CID123213278
Molecular FormulaC19H16F7NO3S
Molecular Weight471.39 g/mol
Exact Mass471.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
SMILESCC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16F7NO3S/c1-11-2-3-12-10-13(17(28,18(21,22)23)19(24,25)26)4-9-16(12)27(11)31(29,30)15-7-5-14(20)6-8-15/h4-11,28H,2-3H2,1H3
InChIKeyIJYKLHCHXPGHHA-UHFFFAOYSA-N
XLogP4.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide
CID 144805050
acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 144805009
5-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N,N-dimethyl-4-oxopentanamide
CID 162248661
N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122662346
N-[(3S,4R)-3,4-dihydroxycyclopentyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122662366
1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one
CID 153242825
(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484
N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122652506
1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone
CID 123641322
1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one
CID 159427631
1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one
CID 161334591
1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one
CID 157080693

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol (CID 123213278) is 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol is CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?
The InChIKey is IJYKLHCHXPGHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7NO3S/c1-11-2-3-12-10-13(17(28,18(21,22)23)19(24,25)26)4-9-16(12)27(11)31(29,30)15-7-5-14(20)6-8-15/h4-11,28H,2-3H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol has a molecular weight of 471.39 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol is sourced from PubChem (CID 123213278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).