1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene

C8H5BrF3NO2S — CID 118839921

IUPAC1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(Br)c(SC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF3NO2S/c1-4-2-3-5(9)7(6(4)13(14)15)16-8(10,11)12/h2-3H,1H3
InChIKeyMZSXJERUUPOPRE-UHFFFAOYSA-N
MW316.10 g/mol
LogP4.28
Rot. Bonds2

About 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene

1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 118839921) has the molecular formula C8H5BrF3NO2S and a molecular weight of 316.10 g/mol. Its IUPAC name is 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
PubChem CID118839921
Molecular FormulaC8H5BrF3NO2S
Molecular Weight316.10 g/mol
Exact Mass314.92
IUPAC Name1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(Br)c(SC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF3NO2S/c1-4-2-3-5(9)7(6(4)13(14)15)16-8(10,11)12/h2-3H,1H3
InChIKeyMZSXJERUUPOPRE-UHFFFAOYSA-N
XLogP4.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)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

1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
1,2-dimethyl-3-nitro-4-(trifluoromethylsulfanyl)benzene
CID 135743487
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
3-bromo-6-methyl-2-nitroaniline
CID 84726344
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681
1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene
CID 88627578
(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid
CID 165032315

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene (CID 118839921) is 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene is Cc1ccc(Br)c(SC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is MZSXJERUUPOPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2S/c1-4-2-3-5(9)7(6(4)13(14)15)16-8(10,11)12/h2-3H,1H3.
What are the key properties of 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 316.10 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118839921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).