2-(aminomethylidene)-4,4-difluorobut-3-enoic acid

C5H5F2NO2 — CID 151664224

IUPAC2-(aminomethylidene)-4,4-difluorobut-3-enoic acid
SMILESNC=C(C=C(F)F)C(=O)O
InChIInChI=1S/C5H5F2NO2/c6-4(7)1-3(2-8)5(9)10/h1-2H,8H2,(H,9,10)
InChIKeyQXEFFAAEYRMPCY-UHFFFAOYSA-N
MW149.10 g/mol
LogP0.69
Rot. Bonds2

About 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid

2-(aminomethylidene)-4,4-difluorobut-3-enoic acid (PubChem CID 151664224) has the molecular formula C5H5F2NO2 and a molecular weight of 149.10 g/mol. Its IUPAC name is 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-4,4-difluorobut-3-enoic acid
PubChem CID151664224
Molecular FormulaC5H5F2NO2
Molecular Weight149.10 g/mol
Exact Mass149.03
IUPAC Name2-(aminomethylidene)-4,4-difluorobut-3-enoic acid
SMILESNC=C(C=C(F)F)C(=O)O
InChIInChI=1S/C5H5F2NO2/c6-4(7)1-3(2-8)5(9)10/h1-2H,8H2,(H,9,10)
InChIKeyQXEFFAAEYRMPCY-UHFFFAOYSA-N
XLogP0.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid
CID 142397783
(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid
CID 88583543
carbonic acid;1,1,3-trifluoroprop-1-ene
CID 135262117
(Z)-3-amino-2-sulfanylprop-2-enoic acid
CID 118588031
carbonofluoridic acid
CID 118456839
(E)-1-fluoroethene-1,2-diamine
CID 174009948
2-ethenylbut-2-enedioic acid
CID 54086749
(2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoic acid
CID 87631793
(Z)-2-fluoro-3-hydroxyprop-2-enoic acid
CID 87646358
3-amino-4,4-difluorobut-2-enoic acid
CID 73446986
oxalic acid;zirconium;hydrate
CID 91886498
4-fluoro-2-methylbut-2-enoic acid
CID 57003998

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid?
The IUPAC name of 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid (CID 151664224) is 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid.
What is the SMILES notation for 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid?
The canonical SMILES for 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid is NC=C(C=C(F)F)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid?
The InChIKey is QXEFFAAEYRMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO2/c6-4(7)1-3(2-8)5(9)10/h1-2H,8H2,(H,9,10).
What are the key properties of 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid?
2-(aminomethylidene)-4,4-difluorobut-3-enoic acid has a molecular weight of 149.10 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-4,4-difluorobut-3-enoic acid is sourced from PubChem (CID 151664224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).