(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid

C11H9F4NO2 — CID 103243137

IUPAC(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F4NO2/c12-9-4-3-7(6-8(9)11(13,14)15)16-5-1-2-10(17)18/h1-4,6,16H,5H2,(H,17,18)/b2-1+
InChIKeyYNPXCXYOZMLSEW-OWOJBTEDSA-N
MW263.19 g/mol
LogP2.90
Rot. Bonds4

About (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid

(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid (PubChem CID 103243137) has the molecular formula C11H9F4NO2 and a molecular weight of 263.19 g/mol. Its IUPAC name is (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
PubChem CID103243137
Molecular FormulaC11H9F4NO2
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Name(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F4NO2/c12-9-4-3-7(6-8(9)11(13,14)15)16-5-1-2-10(17)18/h1-4,6,16H,5H2,(H,17,18)/b2-1+
InChIKeyYNPXCXYOZMLSEW-OWOJBTEDSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626
(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide
CID 112746811
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
2-[4-fluoro-3-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
CID 61229010
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965
2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789
4-fluoro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 61230337
[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969641

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid (CID 103243137) is (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid is O=C(O)/C=C/CNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid?
The InChIKey is YNPXCXYOZMLSEW-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H9F4NO2/c12-9-4-3-7(6-8(9)11(13,14)15)16-5-1-2-10(17)18/h1-4,6,16H,5H2,(H,17,18)/b2-1+.
What are the key properties of (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid?
(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid has a molecular weight of 263.19 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid is sourced from PubChem (CID 103243137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).