3-amino-4,4-difluorobut-2-enoic acid

C4H5F2NO2 — CID 73446986

IUPAC3-amino-4,4-difluorobut-2-enoic acid
SMILESNC(=CC(=O)O)C(F)F
InChIInChI=1S/C4H5F2NO2/c5-4(6)2(7)1-3(8)9/h1,4H,7H2,(H,8,9)
InChIKeyVNLIMQCOGZOAEV-UHFFFAOYSA-N
MW137.09 g/mol
LogP0.18
Rot. Bonds2

About 3-amino-4,4-difluorobut-2-enoic acid

3-amino-4,4-difluorobut-2-enoic acid (PubChem CID 73446986) has the molecular formula C4H5F2NO2 and a molecular weight of 137.09 g/mol. Its IUPAC name is 3-amino-4,4-difluorobut-2-enoic acid.

Molecular Properties

Compound Name3-amino-4,4-difluorobut-2-enoic acid
PubChem CID73446986
Molecular FormulaC4H5F2NO2
Molecular Weight137.09 g/mol
Exact Mass137.03
IUPAC Name3-amino-4,4-difluorobut-2-enoic acid
SMILESNC(=CC(=O)O)C(F)F
InChIInChI=1S/C4H5F2NO2/c5-4(6)2(7)1-3(8)9/h1,4H,7H2,(H,8,9)
InChIKeyVNLIMQCOGZOAEV-UHFFFAOYSA-N
XLogP0.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4,4-difluorobut-2-enoate
CID 130897688
3-amino-4,5-dimethylhepta-2,6-dienoic acid
CID 73150467
(E)-4-amino-3-hydroxy-4-oxobut-2-enoic acid
CID 174851391
2,2-difluoroacetamide
CID 2782321
(E)-3,4-diamino-4-oxobut-2-enoic acid
CID 59912426
(E)-3-amino-3-sulfanylprop-2-enoic acid
CID 143228995
2,2-difluoroacetic acid;gallane
CID 173230413
copper;2,2-difluoroacetic acid
CID 88507984
(E)-4-fluoro-3-methylpent-2-enoic acid
CID 23234140
(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid
CID 88820236
(Z)-3-amino-4-hydroxybut-2-enoic acid
CID 55291219
(Z)-3,3-difluoro-1-hydrazinylprop-1-en-2-amine
CID 153404781

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-difluorobut-2-enoic acid?
The IUPAC name of 3-amino-4,4-difluorobut-2-enoic acid (CID 73446986) is 3-amino-4,4-difluorobut-2-enoic acid.
What is the SMILES notation for 3-amino-4,4-difluorobut-2-enoic acid?
The canonical SMILES for 3-amino-4,4-difluorobut-2-enoic acid is NC(=CC(=O)O)C(F)F.
What is the InChIKey of 3-amino-4,4-difluorobut-2-enoic acid?
The InChIKey is VNLIMQCOGZOAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO2/c5-4(6)2(7)1-3(8)9/h1,4H,7H2,(H,8,9).
What are the key properties of 3-amino-4,4-difluorobut-2-enoic acid?
3-amino-4,4-difluorobut-2-enoic acid has a molecular weight of 137.09 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-difluorobut-2-enoic acid is sourced from PubChem (CID 73446986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).