propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C13H11F3O2S — CID 154301993

IUPACpropyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCCOC(=O)c1sc2ccccc2c1C(F)(F)F
InChIInChI=1S/C13H11F3O2S/c1-2-7-18-12(17)11-10(13(14,15)16)8-5-3-4-6-9(8)19-11/h3-6H,2,7H2,1H3
InChIKeyADPOWWHXHDMWSS-UHFFFAOYSA-N
MW288.29 g/mol
LogP4.49
Rot. Bonds3

About propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate

propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 154301993) has the molecular formula C13H11F3O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID154301993
Molecular FormulaC13H11F3O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Namepropyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCCOC(=O)c1sc2ccccc2c1C(F)(F)F
InChIInChI=1S/C13H11F3O2S/c1-2-7-18-12(17)11-10(13(14,15)16)8-5-3-4-6-9(8)19-11/h3-6H,2,7H2,1H3
InChIKeyADPOWWHXHDMWSS-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
dipropyl 3,4-diacetyloxythiophene-2,5-dicarboxylate
CID 12788782
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate
CID 177068540
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135

Frequently Asked Questions

What is the IUPAC name of propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 154301993) is propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate is CCCOC(=O)c1sc2ccccc2c1C(F)(F)F.
What is the InChIKey of propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is ADPOWWHXHDMWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2S/c1-2-7-18-12(17)11-10(13(14,15)16)8-5-3-4-6-9(8)19-11/h3-6H,2,7H2,1H3.
What are the key properties of propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 288.29 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 154301993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).