[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium

C8H8BrF3N+ — CID 145201928

IUPAC[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
SMILES[NH3+]c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4,13H2/p+1
InChIKeyUBZPXHLHYOBOMW-UHFFFAOYSA-O
MW255.06 g/mol
LogP2.47
Rot. Bonds1

About [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium

[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium (PubChem CID 145201928) has the molecular formula C8H8BrF3N+ and a molecular weight of 255.06 g/mol. Its IUPAC name is [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
PubChem CID145201928
Molecular FormulaC8H8BrF3N+
Molecular Weight255.06 g/mol
Exact Mass253.98
IUPAC Name[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
SMILES[NH3+]c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4,13H2/p+1
InChIKeyUBZPXHLHYOBOMW-UHFFFAOYSA-O
XLogP2.47
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.06
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835
1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene
CID 23154231
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
CID 107082606
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
CID 107082381
methanol;[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]azanium
CID 162434887
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium (CID 145201928) is [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium is [NH3+]c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium?
The InChIKey is UBZPXHLHYOBOMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7BrF3N/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4,13H2/p+1.
What are the key properties of [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium?
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium has a molecular weight of 255.06 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 145201928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).