2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid

C8H13F2NO2 — CID 165464121

IUPAC2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid
SMILESC/C=C/CCNCC(F)(F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-2-3-4-5-11-6-8(9,10)7(12)13/h2-3,11H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyVCXPMHADHJXTNR-NSCUHMNNSA-N
MW193.19 g/mol
LogP1.26
Rot. Bonds6

About 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid

2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid (PubChem CID 165464121) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid
PubChem CID165464121
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid
SMILESC/C=C/CCNCC(F)(F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-2-3-4-5-11-6-8(9,10)7(12)13/h2-3,11H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyVCXPMHADHJXTNR-NSCUHMNNSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid (CID 165464121) is 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid is C/C=C/CCNCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid?
The InChIKey is VCXPMHADHJXTNR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-2-3-4-5-11-6-8(9,10)7(12)13/h2-3,11H,4-6H2,1H3,(H,12,13)/b3-2+.
What are the key properties of 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid?
2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid has a molecular weight of 193.19 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(E)-pent-3-enyl]amino]propanoic acid is sourced from PubChem (CID 165464121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).