3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline

C11H15BrFNO3S — CID 106721656

IUPAC3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
SMILESCCCS(=O)(=O)CCOc1c(N)cc(F)cc1Br
InChIInChI=1S/C11H15BrFNO3S/c1-2-4-18(15,16)5-3-17-11-9(12)6-8(13)7-10(11)14/h6-7H,2-5,14H2,1H3
InChIKeyDAVBMECNDPJXNN-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.37
Rot. Bonds6

About 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline

3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline (PubChem CID 106721656) has the molecular formula C11H15BrFNO3S and a molecular weight of 340.21 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
PubChem CID106721656
Molecular FormulaC11H15BrFNO3S
Molecular Weight340.21 g/mol
Exact Mass338.99
IUPAC Name3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
SMILESCCCS(=O)(=O)CCOc1c(N)cc(F)cc1Br
InChIInChI=1S/C11H15BrFNO3S/c1-2-4-18(15,16)5-3-17-11-9(12)6-8(13)7-10(11)14/h6-7H,2-5,14H2,1H3
InChIKeyDAVBMECNDPJXNN-UHFFFAOYSA-N
XLogP2.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline 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

3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
CID 80698590
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
3-(2-amino-6-bromo-4-fluorophenoxy)-N-methylpropanamide
CID 62326726
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
5-bromo-3-chloro-2-(2-propylsulfonylethoxy)benzenesulfonamide
CID 106726837
2-bromo-3-(2-propylsulfonylethoxy)aniline
CID 106721733
3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline
CID 114200008
1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 99842377
3-bromo-5-fluoro-2-[(4-methylphenyl)methoxy]aniline
CID 43379387
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline (CID 106721656) is 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline is CCCS(=O)(=O)CCOc1c(N)cc(F)cc1Br.
What is the InChIKey of 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline?
The InChIKey is DAVBMECNDPJXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO3S/c1-2-4-18(15,16)5-3-17-11-9(12)6-8(13)7-10(11)14/h6-7H,2-5,14H2,1H3.
What are the key properties of 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline?
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline has a molecular weight of 340.21 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline is sourced from PubChem (CID 106721656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).