4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline

C20H22F3NO2S — CID 158602214

IUPAC4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
SMILESCC1(C)CC(c2cccc(CS(C)(=O)=O)c2)Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H22F3NO2S/c1-19(2)11-18(14-6-4-5-13(9-14)12-27(3,25)26)24-17-8-7-15(10-16(17)19)20(21,22)23/h4-10,18,24H,11-12H2,1-3H3
InChIKeyHVTVQMBVHBNSFT-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.08
Rot. Bonds3

About 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline

4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline (PubChem CID 158602214) has the molecular formula C20H22F3NO2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline.

Molecular Properties

Compound Name4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
PubChem CID158602214
Molecular FormulaC20H22F3NO2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
SMILESCC1(C)CC(c2cccc(CS(C)(=O)=O)c2)Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H22F3NO2S/c1-19(2)11-18(14-6-4-5-13(9-14)12-27(3,25)26)24-17-8-7-15(10-16(17)19)20(21,22)23/h4-10,18,24H,11-12H2,1-3H3
InChIKeyHVTVQMBVHBNSFT-UHFFFAOYSA-N
XLogP5.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 149375812
2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline
CID 161404289
4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 67291102
4,4-dimethyl-2-(3-methylsulfonylphenyl)-2,3-dihydro-1H-quinoline-6-carboxamide
CID 70496862
2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid
CID 59053882
4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 105486439
3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476279
N-[(4-methylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120719963
2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinoxaline
CID 71271669
2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 66587554
7-bromo-2-(3-fluorophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
CID 132501002
(2R)-2-[3-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197302

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The IUPAC name of 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline (CID 158602214) is 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline.
What is the SMILES notation for 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The canonical SMILES for 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline is CC1(C)CC(c2cccc(CS(C)(=O)=O)c2)Nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The InChIKey is HVTVQMBVHBNSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2S/c1-19(2)11-18(14-6-4-5-13(9-14)12-27(3,25)26)24-17-8-7-15(10-16(17)19)20(21,22)23/h4-10,18,24H,11-12H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline has a molecular weight of 397.46 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline is sourced from PubChem (CID 158602214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).