2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid

C11H9F3O3 — CID 154384674

IUPAC2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
SMILESCC=C(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H9F3O3/c1-2-9(10(15)16)17-8-5-3-7(4-6-8)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyQGZBDAYLWZGOGJ-UHFFFAOYSA-N
MW246.18 g/mol
LogP3.07
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid

2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid (PubChem CID 154384674) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
PubChem CID154384674
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
SMILESCC=C(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H9F3O3/c1-2-9(10(15)16)17-8-5-3-7(4-6-8)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyQGZBDAYLWZGOGJ-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-(trifluoromethyl)phenoxy]but-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

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 154164722
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
CID 90001858
(Z)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]but-2-enoic acid
CID 132820359
[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
CID 56838966
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid (CID 154384674) is 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid is CC=C(Oc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid?
The InChIKey is QGZBDAYLWZGOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-2-9(10(15)16)17-8-5-3-7(4-6-8)11(12,13)14/h2-6H,1H3,(H,15,16).
What are the key properties of 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid?
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid is sourced from PubChem (CID 154384674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).