(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid

C11H8F4O2 — CID 170873034

IUPAC(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F4O2/c1-6(10(16)17)4-7-5-8(12)2-3-9(7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+
InChIKeySSVMLPXFFLYHBB-GQCTYLIASA-N
MW248.17 g/mol
LogP3.33
Rot. Bonds2

About (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid

(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 170873034) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID170873034
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F4O2/c1-6(10(16)17)4-7-5-8(12)2-3-9(7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+
InChIKeySSVMLPXFFLYHBB-GQCTYLIASA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-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

(E)-3-[4,5-difluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873401
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-methylmethanimine
CID 142918482
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 83661379
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 7019569
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride
CID 70265356
4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal
CID 170482343

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid (CID 170873034) is (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(F)ccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is SSVMLPXFFLYHBB-GQCTYLIASA-N. The full InChI is InChI=1S/C11H8F4O2/c1-6(10(16)17)4-7-5-8(12)2-3-9(7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 248.17 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).