[2-bromo-4-(trifluoromethoxy)phenyl]azanium

C7H6BrF3NO+ — CID 146757846

IUPAC[2-bromo-4-(trifluoromethoxy)phenyl]azanium
SMILES[NH3+]c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2/p+1
InChIKeyROSTYHNIIDIBEG-UHFFFAOYSA-O
MW257.03 g/mol
LogP2.22
Rot. Bonds1

About [2-bromo-4-(trifluoromethoxy)phenyl]azanium

[2-bromo-4-(trifluoromethoxy)phenyl]azanium (PubChem CID 146757846) has the molecular formula C7H6BrF3NO+ and a molecular weight of 257.03 g/mol. Its IUPAC name is [2-bromo-4-(trifluoromethoxy)phenyl]azanium.

Molecular Properties

Compound Name[2-bromo-4-(trifluoromethoxy)phenyl]azanium
PubChem CID146757846
Molecular FormulaC7H6BrF3NO+
Molecular Weight257.03 g/mol
Exact Mass255.96
IUPAC Name[2-bromo-4-(trifluoromethoxy)phenyl]azanium
SMILES[NH3+]c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2/p+1
InChIKeyROSTYHNIIDIBEG-UHFFFAOYSA-O
XLogP2.22
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.03
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(trifluoromethoxy)phenyl]azanium?
The IUPAC name of [2-bromo-4-(trifluoromethoxy)phenyl]azanium (CID 146757846) is [2-bromo-4-(trifluoromethoxy)phenyl]azanium.
What is the SMILES notation for [2-bromo-4-(trifluoromethoxy)phenyl]azanium?
The canonical SMILES for [2-bromo-4-(trifluoromethoxy)phenyl]azanium is [NH3+]c1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of [2-bromo-4-(trifluoromethoxy)phenyl]azanium?
The InChIKey is ROSTYHNIIDIBEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2/p+1.
What are the key properties of [2-bromo-4-(trifluoromethoxy)phenyl]azanium?
[2-bromo-4-(trifluoromethoxy)phenyl]azanium has a molecular weight of 257.03 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(trifluoromethoxy)phenyl]azanium is sourced from PubChem (CID 146757846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).