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

C10H14FNO2S — CID 63190612

IUPAC2-fluoro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1ccccc1F
InChIInChI=1S/C10H14FNO2S/c1-15(13,14)8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyOGBAYGZWFQBRNU-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.67
Rot. Bonds5

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

2-fluoro-N-(3-methylsulfonylpropyl)aniline (PubChem CID 63190612) has the molecular formula C10H14FNO2S and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methylsulfonylpropyl)aniline
PubChem CID63190612
Molecular FormulaC10H14FNO2S
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name2-fluoro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1ccccc1F
InChIInChI=1S/C10H14FNO2S/c1-15(13,14)8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyOGBAYGZWFQBRNU-UHFFFAOYSA-N
XLogP1.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.67
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-fluoro-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 2-fluoro-N-(3-methylsulfonylpropyl)aniline (CID 63190612) is 2-fluoro-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 2-fluoro-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 2-fluoro-N-(3-methylsulfonylpropyl)aniline is CS(=O)(=O)CCCNc1ccccc1F.
What is the InChIKey of 2-fluoro-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is OGBAYGZWFQBRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO2S/c1-15(13,14)8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3.
What are the key properties of 2-fluoro-N-(3-methylsulfonylpropyl)aniline?
2-fluoro-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 231.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 63190612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).