(E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide

C7H8BrF3N2O — CID 171493435

IUPAC(E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide
SMILES[H]/N=C(/C=C(\C(N)=O)C(F)(F)F)CCBr
InChIInChI=1S/C7H8BrF3N2O/c8-2-1-4(12)3-5(6(13)14)7(9,10)11/h3,12H,1-2H2,(H2,13,14)/b5-3+,12-4+
InChIKeyJHGJZIQFFFWBOW-KNHODELZSA-N
MW273.05 g/mol
LogP1.77
Rot. Bonds4

About (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide

(E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide (PubChem CID 171493435) has the molecular formula C7H8BrF3N2O and a molecular weight of 273.05 g/mol. Its IUPAC name is (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide.

Molecular Properties

Compound Name(E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide
PubChem CID171493435
Molecular FormulaC7H8BrF3N2O
Molecular Weight273.05 g/mol
Exact Mass271.98
IUPAC Name(E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide
SMILES[H]/N=C(/C=C(\C(N)=O)C(F)(F)F)CCBr
InChIInChI=1S/C7H8BrF3N2O/c8-2-1-4(12)3-5(6(13)14)7(9,10)11/h3,12H,1-2H2,(H2,13,14)/b5-3+,12-4+
InChIKeyJHGJZIQFFFWBOW-KNHODELZSA-N
XLogP1.77
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide?
The IUPAC name of (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide (CID 171493435) is (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide.
What is the SMILES notation for (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide?
The canonical SMILES for (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide is [H]/N=C(/C=C(\C(N)=O)C(F)(F)F)CCBr.
What is the InChIKey of (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide?
The InChIKey is JHGJZIQFFFWBOW-KNHODELZSA-N. The full InChI is InChI=1S/C7H8BrF3N2O/c8-2-1-4(12)3-5(6(13)14)7(9,10)11/h3,12H,1-2H2,(H2,13,14)/b5-3+,12-4+.
What are the key properties of (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide?
(E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide has a molecular weight of 273.05 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-4-imino-2-(trifluoromethyl)hex-2-enamide is sourced from PubChem (CID 171493435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).