3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid

C12H7F3O2S — CID 68716437

IUPAC3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)8-2-1-7-5-9(3-4-11(16)17)18-10(7)6-8/h1-6H,(H,16,17)
InChIKeyNLFZHEJRPYAXBF-UHFFFAOYSA-N
MW272.25 g/mol
LogP4.02
Rot. Bonds2

About 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid

3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid (PubChem CID 68716437) has the molecular formula C12H7F3O2S and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
PubChem CID68716437
Molecular FormulaC12H7F3O2S
Molecular Weight272.25 g/mol
Exact Mass272.01
IUPAC Name3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)8-2-1-7-5-9(3-4-11(16)17)18-10(7)6-8/h1-6H,(H,16,17)
InChIKeyNLFZHEJRPYAXBF-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide
CID 59198449
3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 77004154
(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
CID 83971109
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
2-methyl-6-(trifluoromethyl)-1-benzothiophene
CID 20759987
(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-one
CID 66823529
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109861
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid
CID 142727871
2-(3-methylbut-2-en-2-yl)-6-(trifluoromethyl)-1-benzothiophene
CID 139493187

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid (CID 68716437) is 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid?
The InChIKey is NLFZHEJRPYAXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O2S/c13-12(14,15)8-2-1-7-5-9(3-4-11(16)17)18-10(7)6-8/h1-6H,(H,16,17).
What are the key properties of 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid?
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid has a molecular weight of 272.25 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68716437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).