3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline

C14H13BrFNO2S — CID 81181698

IUPAC3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrFNO2S/c15-10-1-3-13(4-2-10)19-5-6-20(18)14-8-11(16)7-12(17)9-14/h1-4,7-9H,5-6,17H2
InChIKeyNTDXGADEBKDKSE-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.36
Rot. Bonds5

About 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline

3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline (PubChem CID 81181698) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
PubChem CID81181698
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrFNO2S/c15-10-1-3-13(4-2-10)19-5-6-20(18)14-8-11(16)7-12(17)9-14/h1-4,7-9H,5-6,17H2
InChIKeyNTDXGADEBKDKSE-UHFFFAOYSA-N
XLogP3.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline 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-(3-ethoxypropylsulfinyl)-5-fluoroaniline
CID 81183099
2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
CID 81181151
3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline
CID 81182349
3-fluoro-5-heptylsulfinylaniline
CID 81181941
3-fluoro-5-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015324
4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
CID 61302605
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline
CID 81187182
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382
[4-[2-(2,4-difluorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328224

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline?
The IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline (CID 81181698) is 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)CCOc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline?
The InChIKey is NTDXGADEBKDKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c15-10-1-3-13(4-2-10)19-5-6-20(18)14-8-11(16)7-12(17)9-14/h1-4,7-9H,5-6,17H2.
What are the key properties of 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline?
3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline has a molecular weight of 358.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81181698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).