3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid

C14H8ClF3O2S — CID 77004154

IUPAC3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C14H8ClF3O2S/c15-11-7-8(14(16,17)18)1-4-10(11)12-5-2-9(21-12)3-6-13(19)20/h1-7H,(H,19,20)
InChIKeyIPPGCYHDXXNENE-UHFFFAOYSA-N
MW332.73 g/mol
LogP5.19
Rot. Bonds3

About 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77004154) has the molecular formula C14H8ClF3O2S and a molecular weight of 332.73 g/mol. Its IUPAC name is 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77004154
Molecular FormulaC14H8ClF3O2S
Molecular Weight332.73 g/mol
Exact Mass331.99
IUPAC Name3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C14H8ClF3O2S/c15-11-7-8(14(16,17)18)1-4-10(11)12-5-2-9(21-12)3-6-13(19)20/h1-7H,(H,19,20)
InChIKeyIPPGCYHDXXNENE-UHFFFAOYSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.73
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331640
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 107615051
(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43555989
(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331633
3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
CID 167878132
3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 79050471
CID 89291959
CID 89291959
3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838002
(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
CID 68551880
3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482778

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 77004154) is 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IPPGCYHDXXNENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3O2S/c15-11-7-8(14(16,17)18)1-4-10(11)12-5-2-9(21-12)3-6-13(19)20/h1-7H,(H,19,20).
What are the key properties of 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 332.73 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77004154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).