2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

C13H14F3NO4S — CID 18959568

IUPAC2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESCS(=O)(=O)c1cc(CC(=O)O)cc2c1NC(C(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO4S/c1-22(20,21)9-5-7(6-11(18)19)4-8-2-3-10(13(14,15)16)17-12(8)9/h4-5,10,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyMZNYAUUTVOXYEI-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.01
Rot. Bonds3

About 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (PubChem CID 18959568) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
PubChem CID18959568
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESCS(=O)(=O)c1cc(CC(=O)O)cc2c1NC(C(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO4S/c1-22(20,21)9-5-7(6-11(18)19)4-8-2-3-10(13(14,15)16)17-12(8)9/h4-5,10,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyMZNYAUUTVOXYEI-UHFFFAOYSA-N
XLogP2.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The IUPAC name of 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (CID 18959568) is 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is CS(=O)(=O)c1cc(CC(=O)O)cc2c1NC(C(F)(F)F)CC2.
What is the InChIKey of 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The InChIKey is MZNYAUUTVOXYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-22(20,21)9-5-7(6-11(18)19)4-8-2-3-10(13(14,15)16)17-12(8)9/h4-5,10,17H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid has a molecular weight of 337.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is sourced from PubChem (CID 18959568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).