4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid

C7H11F2NO2 — CID 103260404

IUPAC4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNCC(F)F)C(=O)O
InChIInChI=1S/C7H11F2NO2/c1-5(7(11)12)2-3-10-4-6(8)9/h2,6,10H,3-4H2,1H3,(H,11,12)
InChIKeyNATKDTGTNNOIIQ-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.87
Rot. Bonds5

About 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid

4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid (PubChem CID 103260404) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid
PubChem CID103260404
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNCC(F)F)C(=O)O
InChIInChI=1S/C7H11F2NO2/c1-5(7(11)12)2-3-10-4-6(8)9/h2,6,10H,3-4H2,1H3,(H,11,12)
InChIKeyNATKDTGTNNOIIQ-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-2-(fluoromethyl)but-2-enoic acid
CID 44378095
4-Amino-2-methylbut-2-enoic acid
CID 10103145
CID 54336498
CID 54336498
2-[(2,2-Difluoropropylamino)methyl]prop-2-enoic acid
CID 163461413
2-[(2,2-Difluoroethylamino)methyl]pent-2-enoic acid
CID 166651800
(Z)-4-amino-2-(trifluoromethyl)but-2-enoic acid
CID 10397200
(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid
CID 10397201
2-Methyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 77074141
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoic acid
CID 77074853
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77075064
2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235306

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid (CID 103260404) is 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid is CC(=CCNCC(F)F)C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid?
The InChIKey is NATKDTGTNNOIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-5(7(11)12)2-3-10-4-6(8)9/h2,6,10H,3-4H2,1H3,(H,11,12).
What are the key properties of 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid?
4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103260404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).