(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid

C11H9F4NO2 — CID 107645220

IUPAC(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid
SMILESC/C(=C/CNc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C11H9F4NO2/c1-5(11(17)18)2-3-16-10-8(14)6(12)4-7(13)9(10)15/h2,4,16H,3H2,1H3,(H,17,18)/b5-2-
InChIKeyGROCFRAPESMHGA-DJWKRKHSSA-N
MW263.19 g/mol
LogP2.69
Rot. Bonds4

About (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid

(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid (PubChem CID 107645220) has the molecular formula C11H9F4NO2 and a molecular weight of 263.19 g/mol. Its IUPAC name is (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid
PubChem CID107645220
Molecular FormulaC11H9F4NO2
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Name(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid
SMILESC/C(=C/CNc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C11H9F4NO2/c1-5(11(17)18)2-3-16-10-8(14)6(12)4-7(13)9(10)15/h2,4,16H,3H2,1H3,(H,17,18)/b5-2-
InChIKeyGROCFRAPESMHGA-DJWKRKHSSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-4-(2,4,5-trifluoroanilino)but-2-enoic acid
CID 103249547
(Z)-2-methyl-4-(2,3,5-trifluoroanilino)but-2-enoic acid
CID 103249627
(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid
CID 103236583
(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
CID 103249416
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888
(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
CID 103243617
(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
CID 103239531
(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 103237095
(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid
CID 103262053
(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid
CID 103234797
2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
CID 107641460

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid (CID 107645220) is (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid is C/C(=C/CNc1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid?
The InChIKey is GROCFRAPESMHGA-DJWKRKHSSA-N. The full InChI is InChI=1S/C11H9F4NO2/c1-5(11(17)18)2-3-16-10-8(14)6(12)4-7(13)9(10)15/h2,4,16H,3H2,1H3,(H,17,18)/b5-2-.
What are the key properties of (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid?
(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid has a molecular weight of 263.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid is sourced from PubChem (CID 107645220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).