2-(4,4-difluorobut-3-enylamino)acetic acid

C6H9F2NO2 — CID 19704267

IUPAC2-(4,4-difluorobut-3-enylamino)acetic acid
SMILESO=C(O)CNCCC=C(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)2-1-3-9-4-6(10)11/h2,9H,1,3-4H2,(H,10,11)
InChIKeyJDUOVFFJIYQWRD-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.83
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylamino)acetic acid

2-(4,4-difluorobut-3-enylamino)acetic acid (PubChem CID 19704267) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylamino)acetic acid.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylamino)acetic acid
PubChem CID19704267
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name2-(4,4-difluorobut-3-enylamino)acetic acid
SMILESO=C(O)CNCCC=C(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)2-1-3-9-4-6(10)11/h2,9H,1,3-4H2,(H,10,11)
InChIKeyJDUOVFFJIYQWRD-UHFFFAOYSA-N
XLogP0.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylamino)acetic acid?
The IUPAC name of 2-(4,4-difluorobut-3-enylamino)acetic acid (CID 19704267) is 2-(4,4-difluorobut-3-enylamino)acetic acid.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylamino)acetic acid?
The canonical SMILES for 2-(4,4-difluorobut-3-enylamino)acetic acid is O=C(O)CNCCC=C(F)F.
What is the InChIKey of 2-(4,4-difluorobut-3-enylamino)acetic acid?
The InChIKey is JDUOVFFJIYQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-5(8)2-1-3-9-4-6(10)11/h2,9H,1,3-4H2,(H,10,11).
What are the key properties of 2-(4,4-difluorobut-3-enylamino)acetic acid?
2-(4,4-difluorobut-3-enylamino)acetic acid has a molecular weight of 165.14 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylamino)acetic acid is sourced from PubChem (CID 19704267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).