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

C10H10BrF3O2S — CID 67219835

IUPAC1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H10BrF3O2S/c1-2-17(15,16)8-4-3-7(6-11)9(5-8)10(12,13)14/h3-5H,2,6H2,1H3
InChIKeyDLKVTNIEFWZFHS-UHFFFAOYSA-N
MW331.15 g/mol
LogP3.39
Rot. Bonds3

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

1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene (PubChem CID 67219835) has the molecular formula C10H10BrF3O2S and a molecular weight of 331.15 g/mol. Its IUPAC name is 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
PubChem CID67219835
Molecular FormulaC10H10BrF3O2S
Molecular Weight331.15 g/mol
Exact Mass329.95
IUPAC Name1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H10BrF3O2S/c1-2-17(15,16)8-4-3-7(6-11)9(5-8)10(12,13)14/h3-5H,2,6H2,1H3
InChIKeyDLKVTNIEFWZFHS-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-ethylsulfonyl-2-(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

1-(1-bromoethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 175254663
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
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
2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
CID 107082173
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene (CID 67219835) is 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene is CCS(=O)(=O)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is DLKVTNIEFWZFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2S/c1-2-17(15,16)8-4-3-7(6-11)9(5-8)10(12,13)14/h3-5H,2,6H2,1H3.
What are the key properties of 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene?
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 331.15 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 67219835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).