1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

C15H12F3NO2S — CID 86294126

IUPAC1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)9-2-3-11-10(8-9)12(4-7-19-11)22-14(13(20)21)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,20,21)
InChIKeyFOVSIEUPNDQKOC-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.35
Rot. Bonds3

About 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86294126) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID86294126
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)9-2-3-11-10(8-9)12(4-7-19-11)22-14(13(20)21)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,20,21)
InChIKeyFOVSIEUPNDQKOC-UHFFFAOYSA-N
XLogP4.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (CID 86294126) is 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1.
What is the InChIKey of 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is FOVSIEUPNDQKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c16-15(17,18)9-2-3-11-10(8-9)12(4-7-19-11)22-14(13(20)21)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,20,21).
What are the key properties of 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86294126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).