(E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine

C6H8BrF2N — CID 123350861

IUPAC(E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine
SMILESC/C(Br)=C\C=N\CC(F)F
InChIInChI=1S/C6H8BrF2N/c1-5(7)2-3-10-4-6(8)9/h2-3,6H,4H2,1H3/b5-2+,10-3+
InChIKeyLRZIZFAXQKSBAW-SDHXOLAESA-N
MW212.04 g/mol
LogP2.62
Rot. Bonds3

About (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine

(E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine (PubChem CID 123350861) has the molecular formula C6H8BrF2N and a molecular weight of 212.04 g/mol. Its IUPAC name is (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine
PubChem CID123350861
Molecular FormulaC6H8BrF2N
Molecular Weight212.04 g/mol
Exact Mass210.98
IUPAC Name(E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine
SMILESC/C(Br)=C\C=N\CC(F)F
InChIInChI=1S/C6H8BrF2N/c1-5(7)2-3-10-4-6(8)9/h2-3,6H,4H2,1H3/b5-2+,10-3+
InChIKeyLRZIZFAXQKSBAW-SDHXOLAESA-N
XLogP2.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.04
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine?
The IUPAC name of (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine (CID 123350861) is (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine.
What is the SMILES notation for (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine?
The canonical SMILES for (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine is C/C(Br)=C\C=N\CC(F)F.
What is the InChIKey of (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine?
The InChIKey is LRZIZFAXQKSBAW-SDHXOLAESA-N. The full InChI is InChI=1S/C6H8BrF2N/c1-5(7)2-3-10-4-6(8)9/h2-3,6H,4H2,1H3/b5-2+,10-3+.
What are the key properties of (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine?
(E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine has a molecular weight of 212.04 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-N-(2,2-difluoroethyl)but-2-en-1-imine is sourced from PubChem (CID 123350861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).