[2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium

C8H7BrF4NO+ — CID 143371207

IUPAC[2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium
SMILESCO[NH2+]c1cc(F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H6BrF4NO/c1-15-14-6-3-4(10)2-5(7(6)9)8(11,12)13/h2-3,14H,1H3/p+1
InChIKeyINNMVIQHVBRBFM-UHFFFAOYSA-O
MW289.05 g/mol
LogP2.36
Rot. Bonds2

About [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium

[2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium (PubChem CID 143371207) has the molecular formula C8H7BrF4NO+ and a molecular weight of 289.05 g/mol. Its IUPAC name is [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium.

Molecular Properties

Compound Name[2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium
PubChem CID143371207
Molecular FormulaC8H7BrF4NO+
Molecular Weight289.05 g/mol
Exact Mass287.96
IUPAC Name[2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium
SMILESCO[NH2+]c1cc(F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H6BrF4NO/c1-15-14-6-3-4(10)2-5(7(6)9)8(11,12)13/h2-3,14H,1H3/p+1
InChIKeyINNMVIQHVBRBFM-UHFFFAOYSA-O
XLogP2.36
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.05
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium?
The IUPAC name of [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium (CID 143371207) is [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium.
What is the SMILES notation for [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium?
The canonical SMILES for [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium is CO[NH2+]c1cc(F)cc(C(F)(F)F)c1Br.
What is the InChIKey of [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium?
The InChIKey is INNMVIQHVBRBFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6BrF4NO/c1-15-14-6-3-4(10)2-5(7(6)9)8(11,12)13/h2-3,14H,1H3/p+1.
What are the key properties of [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium?
[2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium has a molecular weight of 289.05 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-fluoro-3-(trifluoromethyl)phenyl]-methoxyazanium is sourced from PubChem (CID 143371207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).