3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

C13H9F3O2S — CID 84750982

IUPAC3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESC=CCc1c(C(=O)O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H9F3O2S/c1-2-3-9-8-5-4-7(13(14,15)16)6-10(8)19-11(9)12(17)18/h2,4-6H,1,3H2,(H,17,18)
InChIKeyOJZLHYYJDYLRDV-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.35
Rot. Bonds3

About 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 84750982) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID84750982
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESC=CCc1c(C(=O)O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H9F3O2S/c1-2-3-9-8-5-4-7(13(14,15)16)6-10(8)19-11(9)12(17)18/h2,4-6H,1,3H2,(H,17,18)
InChIKeyOJZLHYYJDYLRDV-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate
CID 174628646
3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one
CID 66883290
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate
CID 58918021
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
CID 66884222
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897463
methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
CID 58817546
2-phenyl-7-(trifluoromethyl)thiochromen-4-one
CID 154712014
1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
CID 117196113
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (CID 84750982) is 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is C=CCc1c(C(=O)O)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is OJZLHYYJDYLRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c1-2-3-9-8-5-4-7(13(14,15)16)6-10(8)19-11(9)12(17)18/h2,4-6H,1,3H2,(H,17,18).
What are the key properties of 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 286.27 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 84750982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).