2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid

C14H16F3NO3S — CID 18959630

IUPAC2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid
SMILESCN1c2c(cc(CC(=O)O)cc2S(C)=O)CCC1C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c1-18-11(14(15,16)17)4-3-9-5-8(7-12(19)20)6-10(13(9)18)22(2)21/h5-6,11H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyLNAJZAWAMQNFSO-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.36
Rot. Bonds3

About 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid

2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid (PubChem CID 18959630) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid
PubChem CID18959630
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid
SMILESCN1c2c(cc(CC(=O)O)cc2S(C)=O)CCC1C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c1-18-11(14(15,16)17)4-3-9-5-8(7-12(19)20)6-10(13(9)18)22(2)21/h5-6,11H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyLNAJZAWAMQNFSO-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The IUPAC name of 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid (CID 18959630) is 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid is CN1c2c(cc(CC(=O)O)cc2S(C)=O)CCC1C(F)(F)F.
What is the InChIKey of 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The InChIKey is LNAJZAWAMQNFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-18-11(14(15,16)17)4-3-9-5-8(7-12(19)20)6-10(13(9)18)22(2)21/h5-6,11H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid has a molecular weight of 335.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-8-methylsulfinyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid is sourced from PubChem (CID 18959630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).