(4-bromophenyl)azanium;2,2,2-trifluoroacetate

C8H7BrF3NO2 — CID 71673363

IUPAC(4-bromophenyl)azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]c1ccc(Br)cc1
InChIInChI=1S/C6H6BrN.C2HF3O2/c7-5-1-3-6(8)4-2-5;3-2(4,5)1(6)7/h1-4H,8H2;(H,6,7)
InChIKeyPNCZJGKBHVFXHZ-UHFFFAOYSA-N
MW286.05 g/mol
LogP0.62
Rot. Bonds

About (4-bromophenyl)azanium;2,2,2-trifluoroacetate

(4-bromophenyl)azanium;2,2,2-trifluoroacetate (PubChem CID 71673363) has the molecular formula C8H7BrF3NO2 and a molecular weight of 286.05 g/mol. Its IUPAC name is (4-bromophenyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-bromophenyl)azanium;2,2,2-trifluoroacetate
PubChem CID71673363
Molecular FormulaC8H7BrF3NO2
Molecular Weight286.05 g/mol
Exact Mass284.96
IUPAC Name(4-bromophenyl)azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]c1ccc(Br)cc1
InChIInChI=1S/C6H6BrN.C2HF3O2/c7-5-1-3-6(8)4-2-5;3-2(4,5)1(6)7/h1-4H,8H2;(H,6,7)
InChIKeyPNCZJGKBHVFXHZ-UHFFFAOYSA-N
XLogP0.62
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of (4-bromophenyl)azanium;2,2,2-trifluoroacetate (CID 71673363) is (4-bromophenyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (4-bromophenyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for (4-bromophenyl)azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is PNCZJGKBHVFXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C2HF3O2/c7-5-1-3-6(8)4-2-5;3-2(4,5)1(6)7/h1-4H,8H2;(H,6,7).
What are the key properties of (4-bromophenyl)azanium;2,2,2-trifluoroacetate?
(4-bromophenyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 286.05 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71673363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).