3-fluoro-4-(methylsulfonylmethyl)aniline

C8H10FNO2S — CID 64768892

IUPAC3-fluoro-4-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C8H10FNO2S/c1-13(11,12)5-6-2-3-7(10)4-8(6)9/h2-4H,5,10H2,1H3
InChIKeyCKUGWPPVJRPTLQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.95
Rot. Bonds2

About 3-fluoro-4-(methylsulfonylmethyl)aniline

3-fluoro-4-(methylsulfonylmethyl)aniline (PubChem CID 64768892) has the molecular formula C8H10FNO2S and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-fluoro-4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(methylsulfonylmethyl)aniline
PubChem CID64768892
Molecular FormulaC8H10FNO2S
Molecular Weight203.24 g/mol
Exact Mass203.04
IUPAC Name3-fluoro-4-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C8H10FNO2S/c1-13(11,12)5-6-2-3-7(10)4-8(6)9/h2-4H,5,10H2,1H3
InChIKeyCKUGWPPVJRPTLQ-UHFFFAOYSA-N
XLogP0.95
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(methylsulfonylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(methylsulfonylmethyl)aniline (CID 64768892) is 3-fluoro-4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(methylsulfonylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(methylsulfonylmethyl)aniline?
The InChIKey is CKUGWPPVJRPTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2S/c1-13(11,12)5-6-2-3-7(10)4-8(6)9/h2-4H,5,10H2,1H3.
What are the key properties of 3-fluoro-4-(methylsulfonylmethyl)aniline?
3-fluoro-4-(methylsulfonylmethyl)aniline has a molecular weight of 203.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 64768892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).