ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate

C17H16F3NO2S — CID 86291823

IUPACethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1
InChIInChI=1S/C17H16F3NO2S/c1-2-23-15(22)16(7-3-8-16)24-14-6-9-21-13-5-4-11(10-12(13)14)17(18,19)20/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyKXDRPOJKOGFKDG-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.83
Rot. Bonds4

About ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate

ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate (PubChem CID 86291823) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate
PubChem CID86291823
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Nameethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1
InChIInChI=1S/C17H16F3NO2S/c1-2-23-15(22)16(7-3-8-16)24-14-6-9-21-13-5-4-11(10-12(13)14)17(18,19)20/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyKXDRPOJKOGFKDG-UHFFFAOYSA-N
XLogP4.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate (CID 86291823) is ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate is CCOC(=O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1.
What is the InChIKey of ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate?
The InChIKey is KXDRPOJKOGFKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-2-23-15(22)16(7-3-8-16)24-14-6-9-21-13-5-4-11(10-12(13)14)17(18,19)20/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate?
ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 86291823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).