[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate

C15H15F3O2S — CID 174628646

IUPAC[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate
SMILESCCCCc1c(OC(C)=O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H15F3O2S/c1-3-4-5-12-11-7-6-10(15(16,17)18)8-13(11)21-14(12)20-9(2)19/h6-8H,3-5H2,1-2H3
InChIKeyMQWNWYOHAOHTKA-UHFFFAOYSA-N
MW316.34 g/mol
LogP5.19
Rot. Bonds4

About [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate

[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate (PubChem CID 174628646) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate.

Molecular Properties

Compound Name[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate
PubChem CID174628646
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate
SMILESCCCCc1c(OC(C)=O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H15F3O2S/c1-3-4-5-12-11-7-6-10(15(16,17)18)8-13(11)21-14(12)20-9(2)19/h6-8H,3-5H2,1-2H3
InChIKeyMQWNWYOHAOHTKA-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.34
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate?
The IUPAC name of [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate (CID 174628646) is [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate.
What is the SMILES notation for [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate?
The canonical SMILES for [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate is CCCCc1c(OC(C)=O)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate?
The InChIKey is MQWNWYOHAOHTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2S/c1-3-4-5-12-11-7-6-10(15(16,17)18)8-13(11)21-14(12)20-9(2)19/h6-8H,3-5H2,1-2H3.
What are the key properties of [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate?
[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate has a molecular weight of 316.34 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate is sourced from PubChem (CID 174628646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).