(E)-4-(2,2-difluoroethylamino)but-2-enoic acid

C6H9F2NO2 — CID 103260419

IUPAC(E)-4-(2,2-difluoroethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)4-9-3-1-2-6(10)11/h1-2,5,9H,3-4H2,(H,10,11)/b2-1+
InChIKeyOSBIEYCGMSOUNK-OWOJBTEDSA-N
MW165.14 g/mol
LogP0.48
Rot. Bonds5

About (E)-4-(2,2-difluoroethylamino)but-2-enoic acid

(E)-4-(2,2-difluoroethylamino)but-2-enoic acid (PubChem CID 103260419) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is (E)-4-(2,2-difluoroethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,2-difluoroethylamino)but-2-enoic acid
PubChem CID103260419
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name(E)-4-(2,2-difluoroethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)4-9-3-1-2-6(10)11/h1-2,5,9H,3-4H2,(H,10,11)/b2-1+
InChIKeyOSBIEYCGMSOUNK-OWOJBTEDSA-N
XLogP0.48
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 ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2-difluoroethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,2-difluoroethylamino)but-2-enoic acid (CID 103260419) is (E)-4-(2,2-difluoroethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,2-difluoroethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,2-difluoroethylamino)but-2-enoic acid is O=C(O)/C=C/CNCC(F)F.
What is the InChIKey of (E)-4-(2,2-difluoroethylamino)but-2-enoic acid?
The InChIKey is OSBIEYCGMSOUNK-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-5(8)4-9-3-1-2-6(10)11/h1-2,5,9H,3-4H2,(H,10,11)/b2-1+.
What are the key properties of (E)-4-(2,2-difluoroethylamino)but-2-enoic acid?
(E)-4-(2,2-difluoroethylamino)but-2-enoic acid has a molecular weight of 165.14 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2-difluoroethylamino)but-2-enoic acid is sourced from PubChem (CID 103260419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).