(1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

C20H17F6NO3S — CID 157199220

IUPAC(1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESCC1CCN(c2ccc(S(=O)(=O)C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c2c(F)cc(F)cc21
InChIInChI=1S/C20H17F6NO3S/c1-9-4-5-27(18-11(9)6-10(21)7-13(18)22)15-2-3-16(31(29,30)20(24,25)26)17-12(15)8-14(23)19(17)28/h2-3,6-7,9,14,19,28H,4-5,8H2,1H3/t9?,14-,19-/m1/s1
InChIKeyAQPJRSMOHGQJQN-GEVIOMONSA-N
MW465.42 g/mol
LogP4.83
Rot. Bonds2

About (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

(1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 157199220) has the molecular formula C20H17F6NO3S and a molecular weight of 465.42 g/mol. Its IUPAC name is (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID157199220
Molecular FormulaC20H17F6NO3S
Molecular Weight465.42 g/mol
Exact Mass465.08
IUPAC Name(1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESCC1CCN(c2ccc(S(=O)(=O)C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c2c(F)cc(F)cc21
InChIInChI=1S/C20H17F6NO3S/c1-9-4-5-27(18-11(9)6-10(21)7-13(18)22)15-2-3-16(31(29,30)20(24,25)26)17-12(15)8-14(23)19(17)28/h2-3,6-7,9,14,19,28H,4-5,8H2,1H3/t9?,14-,19-/m1/s1
InChIKeyAQPJRSMOHGQJQN-GEVIOMONSA-N
XLogP4.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (CID 157199220) is (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is CC1CCN(c2ccc(S(=O)(=O)C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c2c(F)cc(F)cc21.
What is the InChIKey of (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is AQPJRSMOHGQJQN-GEVIOMONSA-N. The full InChI is InChI=1S/C20H17F6NO3S/c1-9-4-5-27(18-11(9)6-10(21)7-13(18)22)15-2-3-16(31(29,30)20(24,25)26)17-12(15)8-14(23)19(17)28/h2-3,6-7,9,14,19,28H,4-5,8H2,1H3/t9?,14-,19-/m1/s1.
What are the key properties of (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
(1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 465.42 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 157199220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).