(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid

C12H11FN2O2 — CID 103247888

IUPAC(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-8(12(16)17)4-5-15-10-2-3-11(13)9(6-10)7-14/h2-4,6,15H,5H2,1H3,(H,16,17)/b8-4-
InChIKeyZPZQFYXROBYUIA-YWEYNIOJSA-N
MW234.23 g/mol
LogP2.14
Rot. Bonds4

About (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid

(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid (PubChem CID 103247888) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
PubChem CID103247888
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-8(12(16)17)4-5-15-10-2-3-11(13)9(6-10)7-14/h2-4,6,15H,5H2,1H3,(H,16,17)/b8-4-
InChIKeyZPZQFYXROBYUIA-YWEYNIOJSA-N
XLogP2.14
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(3-methylbut-2-enylamino)benzonitrile
CID 107899874
(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
CID 103249416
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188986
2-(3-cyano-4-fluoroanilino)-N-phenylacetamide
CID 62317173
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
5-[[(Z)-3-chloro-2-methylprop-2-enyl]amino]-2-fluorobenzonitrile
CID 106437691
N-(4-bromophenyl)-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317531
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
5-(2-bromoprop-2-enylamino)-2-fluorobenzonitrile
CID 62316993
5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid (CID 103247888) is (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid is C/C(=C/CNc1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid?
The InChIKey is ZPZQFYXROBYUIA-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8(12(16)17)4-5-15-10-2-3-11(13)9(6-10)7-14/h2-4,6,15H,5H2,1H3,(H,16,17)/b8-4-.
What are the key properties of (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid?
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103247888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).