[(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium

C13H13BrF4NO+ — CID 145268162

IUPAC[(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium
SMILESCO[NH2+]/C(=C\C=C(/C)F)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF4NO/c1-8(15)3-6-12(19-20-2)10-7-9(13(16,17)18)4-5-11(10)14/h3-7,19H,1-2H3/p+1/b8-3+,12-6-
InChIKeyZROPSMMKJKGVDT-KGMYDQKRSA-O
MW355.15 g/mol
LogP3.81
Rot. Bonds4

About [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium

[(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium (PubChem CID 145268162) has the molecular formula C13H13BrF4NO+ and a molecular weight of 355.15 g/mol. Its IUPAC name is [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium.

Molecular Properties

Compound Name[(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium
PubChem CID145268162
Molecular FormulaC13H13BrF4NO+
Molecular Weight355.15 g/mol
Exact Mass354.01
IUPAC Name[(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium
SMILESCO[NH2+]/C(=C\C=C(/C)F)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF4NO/c1-8(15)3-6-12(19-20-2)10-7-9(13(16,17)18)4-5-11(10)14/h3-7,19H,1-2H3/p+1/b8-3+,12-6-
InChIKeyZROPSMMKJKGVDT-KGMYDQKRSA-O
XLogP3.81
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-methoxyethenamine
CID 57046147
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine
CID 57177311
1-(2-bromo-4-fluorophenyl)-N-methoxyethenamine
CID 57190116
1-[3,5-bis(trifluoromethyl)phenyl]-N-methoxyethenamine
CID 57281988
1-(4-bromo-2-fluorophenyl)-N-methoxyethenamine
CID 57308211
6-[2-Bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium
CID 126668872
6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-2H-pyridine
CID 126668873
(Z)-1-[4-bromo-3-(trifluoromethyl)phenyl]prop-1-en-1-amine
CID 131981491
(Z)-1-[4-bromo-3-(trifluoromethyl)phenyl]but-1-en-1-amine;methane
CID 145056794
N-[amino-[4-bromo-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 155618882
(R)-1-(4-Bromo-3-methylphenyl)-2,2,2-trifluoroethan-1-amine
CID 66510365

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium?
The IUPAC name of [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium (CID 145268162) is [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium.
What is the SMILES notation for [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium?
The canonical SMILES for [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium is CO[NH2+]/C(=C\C=C(/C)F)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium?
The InChIKey is ZROPSMMKJKGVDT-KGMYDQKRSA-O. The full InChI is InChI=1S/C13H12BrF4NO/c1-8(15)3-6-12(19-20-2)10-7-9(13(16,17)18)4-5-11(10)14/h3-7,19H,1-2H3/p+1/b8-3+,12-6-.
What are the key properties of [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium?
[(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium has a molecular weight of 355.15 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoropenta-1,3-dienyl]-methoxyazanium is sourced from PubChem (CID 145268162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).