4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene

C8H5BrF3NO2 — CID 119015946

IUPAC4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2/c9-4-5-1-2-7(13(14)15)6(3-5)8(10,11)12/h1-3H,4H2
InChIKeyAZGMCRXEWYQCIZ-UHFFFAOYSA-N
MW284.03 g/mol
LogP3.51
Rot. Bonds2

About 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene

4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 119015946) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
PubChem CID119015946
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Name4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2/c9-4-5-1-2-7(13(14)15)6(3-5)8(10,11)12/h1-3H,4H2
InChIKeyAZGMCRXEWYQCIZ-UHFFFAOYSA-N
XLogP3.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
5-(bromomethyl)-2-nitroaniline
CID 91281437
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
2-(bromomethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131325582
2-(bromomethyl)-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171024635
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene (CID 119015946) is 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is AZGMCRXEWYQCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c9-4-5-1-2-7(13(14)15)6(3-5)8(10,11)12/h1-3H,4H2.
What are the key properties of 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene?
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene has a molecular weight of 284.03 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 119015946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).