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

C7H9BrF3N — CID 123198098

IUPAC(E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine
SMILESC/C(Br)=C\C=N\CCC(F)(F)F
InChIInChI=1S/C7H9BrF3N/c1-6(8)2-4-12-5-3-7(9,10)11/h2,4H,3,5H2,1H3/b6-2+,12-4+
InChIKeyVZTRBHISTZUVCE-ODTJTBHOSA-N
MW244.05 g/mol
LogP3.31
Rot. Bonds3

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

(E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine (PubChem CID 123198098) has the molecular formula C7H9BrF3N and a molecular weight of 244.05 g/mol. Its IUPAC name is (E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine
PubChem CID123198098
Molecular FormulaC7H9BrF3N
Molecular Weight244.05 g/mol
Exact Mass242.99
IUPAC Name(E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine
SMILESC/C(Br)=C\C=N\CCC(F)(F)F
InChIInChI=1S/C7H9BrF3N/c1-6(8)2-4-12-5-3-7(9,10)11/h2,4H,3,5H2,1H3/b6-2+,12-4+
InChIKeyVZTRBHISTZUVCE-ODTJTBHOSA-N
XLogP3.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 53.31
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-(3,3,3-trifluoropropyl)but-2-en-1-imine?
The IUPAC name of (E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine (CID 123198098) is (E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine.
What is the SMILES notation for (E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine?
The canonical SMILES for (E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine is C/C(Br)=C\C=N\CCC(F)(F)F.
What is the InChIKey of (E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine?
The InChIKey is VZTRBHISTZUVCE-ODTJTBHOSA-N. The full InChI is InChI=1S/C7H9BrF3N/c1-6(8)2-4-12-5-3-7(9,10)11/h2,4H,3,5H2,1H3/b6-2+,12-4+.
What are the key properties of (E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine?
(E)-3-bromo-N-(3,3,3-trifluoropropyl)but-2-en-1-imine has a molecular weight of 244.05 g/mol, XLogP of 3.31, 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-(3,3,3-trifluoropropyl)but-2-en-1-imine is sourced from PubChem (CID 123198098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).