3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid

C11H10F2N2O2 — CID 82318455

IUPAC3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
SMILESN#CCN(CCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2N2O2/c12-9-2-1-8(7-10(9)13)15(6-4-14)5-3-11(16)17/h1-2,7H,3,5-6H2,(H,16,17)
InChIKeyLNCAJORUEDHQAV-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.77
Rot. Bonds5

About 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid

3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid (PubChem CID 82318455) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
PubChem CID82318455
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
SMILESN#CCN(CCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2N2O2/c12-9-2-1-8(7-10(9)13)15(6-4-14)5-3-11(16)17/h1-2,7H,3,5-6H2,(H,16,17)
InChIKeyLNCAJORUEDHQAV-UHFFFAOYSA-N
XLogP1.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
3-(N-acetyl-3,4-difluoroanilino)propanoic acid
CID 28764847
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 82318461
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
CID 82318414
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid (CID 82318455) is 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid is N#CCN(CCC(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid?
The InChIKey is LNCAJORUEDHQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c12-9-2-1-8(7-10(9)13)15(6-4-14)5-3-11(16)17/h1-2,7H,3,5-6H2,(H,16,17).
What are the key properties of 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid?
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid is sourced from PubChem (CID 82318455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).