1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene

C9H7BrF3NO2 — CID 131325575

IUPAC1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
SMILESCc1c(CBr)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrF3NO2/c1-5-6(4-10)2-3-7(9(11,12)13)8(5)14(15)16/h2-3H,4H2,1H3
InChIKeyLIPUPXLDXBRIBG-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.82
Rot. Bonds2

About 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene

1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene (PubChem CID 131325575) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
PubChem CID131325575
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
SMILESCc1c(CBr)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrF3NO2/c1-5-6(4-10)2-3-7(9(11,12)13)8(5)14(15)16/h2-3H,4H2,1H3
InChIKeyLIPUPXLDXBRIBG-UHFFFAOYSA-N
XLogP3.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.82
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'}

Analyze 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(bromomethyl)-1-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325567
[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
CID 171011627
2-(bromomethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131325582
1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
CID 134638914
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene
CID 130836965
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene (CID 131325575) is 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene is Cc1c(CBr)ccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene?
The InChIKey is LIPUPXLDXBRIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-5-6(4-10)2-3-7(9(11,12)13)8(5)14(15)16/h2-3H,4H2,1H3.
What are the key properties of 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene?
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene has a molecular weight of 298.06 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 131325575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).