(E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide

C5H5BrF2N2O — CID 130280581

IUPAC(E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide
SMILESC=N/C(=C(/Br)C(N)=O)C(F)F
InChIInChI=1S/C5H5BrF2N2O/c1-10-3(4(7)8)2(6)5(9)11/h4H,1H2,(H2,9,11)/b3-2+
InChIKeyAPHBXOUSEOCBRG-NSCUHMNNSA-N
MW227.01 g/mol
LogP1.04
Rot. Bonds3

About (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide

(E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide (PubChem CID 130280581) has the molecular formula C5H5BrF2N2O and a molecular weight of 227.01 g/mol. Its IUPAC name is (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide.

Molecular Properties

Compound Name(E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide
PubChem CID130280581
Molecular FormulaC5H5BrF2N2O
Molecular Weight227.01 g/mol
Exact Mass225.96
IUPAC Name(E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide
SMILESC=N/C(=C(/Br)C(N)=O)C(F)F
InChIInChI=1S/C5H5BrF2N2O/c1-10-3(4(7)8)2(6)5(9)11/h4H,1H2,(H2,9,11)/b3-2+
InChIKeyAPHBXOUSEOCBRG-NSCUHMNNSA-N
XLogP1.04
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.01
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide?
The IUPAC name of (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide (CID 130280581) is (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide.
What is the SMILES notation for (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide?
The canonical SMILES for (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide is C=N/C(=C(/Br)C(N)=O)C(F)F.
What is the InChIKey of (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide?
The InChIKey is APHBXOUSEOCBRG-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5BrF2N2O/c1-10-3(4(7)8)2(6)5(9)11/h4H,1H2,(H2,9,11)/b3-2+.
What are the key properties of (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide?
(E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide has a molecular weight of 227.01 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-4,4-difluoro-3-(methylideneamino)but-2-enamide is sourced from PubChem (CID 130280581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).