(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid

C11H5F6IO2 — CID 119003651

IUPAC(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(C(F)(F)F)cc(I)cc1C(F)(F)F
InChIInChI=1S/C11H5F6IO2/c12-10(13,14)7-3-5(18)4-8(11(15,16)17)6(7)1-2-9(19)20/h1-4H,(H,19,20)/b2-1+
InChIKeyFPFUCJBOCBBZRO-OWOJBTEDSA-N
MW410.05 g/mol
LogP4.43
Rot. Bonds2

About (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 119003651) has the molecular formula C11H5F6IO2 and a molecular weight of 410.05 g/mol. Its IUPAC name is (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID119003651
Molecular FormulaC11H5F6IO2
Molecular Weight410.05 g/mol
Exact Mass409.92
IUPAC Name(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(C(F)(F)F)cc(I)cc1C(F)(F)F
InChIInChI=1S/C11H5F6IO2/c12-10(13,14)7-3-5(18)4-8(11(15,16)17)6(7)1-2-9(19)20/h1-4H,(H,19,20)/b2-1+
InChIKeyFPFUCJBOCBBZRO-OWOJBTEDSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[4-iodo-2,6-bis(trifluoromethyl)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-(2,4,6-triiodophenyl)prop-2-enoic acid
CID 67368304
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119000940
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621672
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
(E)-3-[6-iodo-3-(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 131332968
2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 119003651) is (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(C(F)(F)F)cc(I)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is FPFUCJBOCBBZRO-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H5F6IO2/c12-10(13,14)7-3-5(18)4-8(11(15,16)17)6(7)1-2-9(19)20/h1-4H,(H,19,20)/b2-1+.
What are the key properties of (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 410.05 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 119003651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).