2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid

C13H11F2N3O3 — CID 108844982

IUPAC2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H11F2N3O3/c1-7(13(20)21)18-12(19)8(5-16)6-17-11-3-2-9(14)4-10(11)15/h2-4,6-7,17H,1H3,(H,18,19)(H,20,21)/b8-6-
InChIKeyGUCRNJRIGAOPQI-VURMDHGXSA-N
MW295.25 g/mol
LogP1.37
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108844982) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
PubChem CID108844982
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H11F2N3O3/c1-7(13(20)21)18-12(19)8(5-16)6-17-11-3-2-9(14)4-10(11)15/h2-4,6-7,17H,1H3,(H,18,19)(H,20,21)/b8-6-
InChIKeyGUCRNJRIGAOPQI-VURMDHGXSA-N
XLogP1.37
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846847
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108844772
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822704
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941
2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid
CID 108845016
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid (CID 108844982) is 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is GUCRNJRIGAOPQI-VURMDHGXSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c1-7(13(20)21)18-12(19)8(5-16)6-17-11-3-2-9(14)4-10(11)15/h2-4,6-7,17H,1H3,(H,18,19)(H,20,21)/b8-6-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 295.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).