4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C13H14F3NO4S — CID 22735297

IUPAC4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCS(=O)(=O)C1CCN(C(=O)O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H14F3NO4S/c1-2-22(20,21)11-5-6-17(12(18)19)10-4-3-8(7-9(10)11)13(14,15)16/h3-4,7,11H,2,5-6H2,1H3,(H,18,19)
InChIKeyDLVFENCPTTYRRL-UHFFFAOYSA-N
MW337.32 g/mol
LogP3.07
Rot. Bonds2

About 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 22735297) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID22735297
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCS(=O)(=O)C1CCN(C(=O)O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H14F3NO4S/c1-2-22(20,21)11-5-6-17(12(18)19)10-4-3-8(7-9(10)11)13(14,15)16/h3-4,7,11H,2,5-6H2,1H3,(H,18,19)
InChIKeyDLVFENCPTTYRRL-UHFFFAOYSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(propylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 22735345
propan-2-yl 4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173742
(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid
CID 135388233
tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 22735287
(4R)-1-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-ol
CID 6926181
1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
CID 82625986
1-[4-[[(Z)-2-amino-2-phenylethenyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 166139308
1-(4-methylpent-1-en-2-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-amine
CID 134189009
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
CID 55731771
4-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 90113838

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 22735297) is 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is CCS(=O)(=O)C1CCN(C(=O)O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is DLVFENCPTTYRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-2-22(20,21)11-5-6-17(12(18)19)10-4-3-8(7-9(10)11)13(14,15)16/h3-4,7,11H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 22735297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).