2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline

C10H13ClFNO2S — CID 99714228

IUPAC2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNO2S/c1-16(14,15)7-3-6-13-10-8(11)4-2-5-9(10)12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyRAEOWOFRPSWMNZ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.33
Rot. Bonds5

About 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline

2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline (PubChem CID 99714228) has the molecular formula C10H13ClFNO2S and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline
PubChem CID99714228
Molecular FormulaC10H13ClFNO2S
Molecular Weight265.74 g/mol
Exact Mass265.03
IUPAC Name2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNO2S/c1-16(14,15)7-3-6-13-10-8(11)4-2-5-9(10)12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyRAEOWOFRPSWMNZ-UHFFFAOYSA-N
XLogP2.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.33
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-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline (CID 99714228) is 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline is CS(=O)(=O)CCCNc1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is RAEOWOFRPSWMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2S/c1-16(14,15)7-3-6-13-10-8(11)4-2-5-9(10)12/h2,4-5,13H,3,6-7H2,1H3.
What are the key properties of 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline?
2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 265.74 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 99714228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).