2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline

C11H14BrClFNO2S — CID 104878277

IUPAC2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline
SMILESCCS(=O)(=O)CCCNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H14BrClFNO2S/c1-2-18(16,17)5-3-4-15-11-9(12)6-8(14)7-10(11)13/h6-7,15H,2-5H2,1H3
InChIKeyUDFWATNVLSWIOV-UHFFFAOYSA-N
MW358.66 g/mol
LogP3.48
Rot. Bonds6

About 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline

2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline (PubChem CID 104878277) has the molecular formula C11H14BrClFNO2S and a molecular weight of 358.66 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline
PubChem CID104878277
Molecular FormulaC11H14BrClFNO2S
Molecular Weight358.66 g/mol
Exact Mass356.96
IUPAC Name2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline
SMILESCCS(=O)(=O)CCCNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H14BrClFNO2S/c1-2-18(16,17)5-3-4-15-11-9(12)6-8(14)7-10(11)13/h6-7,15H,2-5H2,1H3
InChIKeyUDFWATNVLSWIOV-UHFFFAOYSA-N
XLogP3.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline?
The IUPAC name of 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline (CID 104878277) is 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline.
What is the SMILES notation for 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline?
The canonical SMILES for 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline is CCS(=O)(=O)CCCNc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline?
The InChIKey is UDFWATNVLSWIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFNO2S/c1-2-18(16,17)5-3-4-15-11-9(12)6-8(14)7-10(11)13/h6-7,15H,2-5H2,1H3.
What are the key properties of 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline?
2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline has a molecular weight of 358.66 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-(3-ethylsulfonylpropyl)-4-fluoroaniline is sourced from PubChem (CID 104878277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).