(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

C10H6F3IO3 — CID 170998292

IUPAC(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(I)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H6F3IO3/c11-10(12,13)17-8-4-6(1-2-9(15)16)3-7(14)5-8/h1-5H,(H,15,16)/b2-1+
InChIKeyKTCHDNVILRZOAZ-OWOJBTEDSA-N
MW358.05 g/mol
LogP3.29
Rot. Bonds3

About (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 170998292) has the molecular formula C10H6F3IO3 and a molecular weight of 358.05 g/mol. Its IUPAC name is (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID170998292
Molecular FormulaC10H6F3IO3
Molecular Weight358.05 g/mol
Exact Mass357.93
IUPAC Name(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(I)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H6F3IO3/c11-10(12,13)17-8-4-6(1-2-9(15)16)3-7(14)5-8/h1-5H,(H,15,16)/b2-1+
InChIKeyKTCHDNVILRZOAZ-OWOJBTEDSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.05
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]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

3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134621485
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
3-(3-iodo-5-methoxycarbonylphenyl)prop-2-enoic acid
CID 54396928
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119003651
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 170998292) is (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(I)cc(OC(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is KTCHDNVILRZOAZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6F3IO3/c11-10(12,13)17-8-4-6(1-2-9(15)16)3-7(14)5-8/h1-5H,(H,15,16)/b2-1+.
What are the key properties of (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 358.05 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170998292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).