2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid

C13H11F3N2O2S — CID 4737313

IUPAC2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)11-7-3-1-2-4-9(7)18-12(8(11)5-17)21-6-10(19)20/h1-4,6H2,(H,19,20)
InChIKeyRBOTUEOYACXPPH-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.03
Rot. Bonds3

About 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid

2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid (PubChem CID 4737313) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
PubChem CID4737313
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)11-7-3-1-2-4-9(7)18-12(8(11)5-17)21-6-10(19)20/h1-4,6H2,(H,19,20)
InChIKeyRBOTUEOYACXPPH-UHFFFAOYSA-N
XLogP3.03
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid (CID 4737313) is 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid is N#Cc1c(SCC(=O)O)nc2c(c1C(F)(F)F)CCCC2.
What is the InChIKey of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
The InChIKey is RBOTUEOYACXPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)11-7-3-1-2-4-9(7)18-12(8(11)5-17)21-6-10(19)20/h1-4,6H2,(H,19,20).
What are the key properties of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid has a molecular weight of 316.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4737313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).