benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate

C13H8ClF3O2S — CID 22086164

IUPACbenzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1sc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF3O2S/c14-10-6-9(13(15,16)17)11(20-10)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyYMYPWWRCFDSJPG-UHFFFAOYSA-N
MW320.72 g/mol
LogP4.78
Rot. Bonds3

About benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate

benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 22086164) has the molecular formula C13H8ClF3O2S and a molecular weight of 320.72 g/mol. Its IUPAC name is benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID22086164
Molecular FormulaC13H8ClF3O2S
Molecular Weight320.72 g/mol
Exact Mass319.99
IUPAC Namebenzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1sc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF3O2S/c14-10-6-9(13(15,16)17)11(20-10)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyYMYPWWRCFDSJPG-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate (CID 22086164) is benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate is O=C(OCc1ccccc1)c1sc(Cl)cc1C(F)(F)F.
What is the InChIKey of benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is YMYPWWRCFDSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O2S/c14-10-6-9(13(15,16)17)11(20-10)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate?
benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 320.72 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 22086164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).