3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid

C10H6ClF3O3 — CID 57367865

IUPAC3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H6ClF3O3/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1-5H,(H,15,16)
InChIKeySCXWBICVJJGFSL-UHFFFAOYSA-N
MW266.60 g/mol
LogP3.34
Rot. Bonds3

About 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid

3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 57367865) has the molecular formula C10H6ClF3O3 and a molecular weight of 266.60 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID57367865
Molecular FormulaC10H6ClF3O3
Molecular Weight266.60 g/mol
Exact Mass266.00
IUPAC Name3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H6ClF3O3/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1-5H,(H,15,16)
InChIKeySCXWBICVJJGFSL-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.60
LogP ≤ 53.34
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-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134627570
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456410
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134620145
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 57367865) is 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is SCXWBICVJJGFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O3/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1-5H,(H,15,16).
What are the key properties of 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 266.60 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 57367865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).