2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine

C11H11BrF3NO — CID 91346357

IUPAC2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESCCONC(=CBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11BrF3NO/c1-2-17-16-10(7-12)8-3-5-9(6-4-8)11(13,14)15/h3-7,16H,2H2,1H3
InChIKeyAVVTYMXHKPRDOV-UHFFFAOYSA-N
MW310.11 g/mol
LogP3.94
Rot. Bonds4

About 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine

2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 91346357) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound Name2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID91346357
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC Name2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESCCONC(=CBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11BrF3NO/c1-2-17-16-10(7-12)8-3-5-9(6-4-8)11(13,14)15/h3-7,16H,2H2,1H3
InChIKeyAVVTYMXHKPRDOV-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 91346357) is 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine is CCONC(=CBr)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is AVVTYMXHKPRDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c1-2-17-16-10(7-12)8-3-5-9(6-4-8)11(13,14)15/h3-7,16H,2H2,1H3.
What are the key properties of 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine?
2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 310.11 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethoxy-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 91346357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).