4,4-difluoro-4-methylsulfonylbut-2-en-1-amine

C5H9F2NO2S — CID 164843125

IUPAC4,4-difluoro-4-methylsulfonylbut-2-en-1-amine
SMILESCS(=O)(=O)C(F)(F)C=CCN
InChIInChI=1S/C5H9F2NO2S/c1-11(9,10)5(6,7)3-2-4-8/h2-3H,4,8H2,1H3
InChIKeyWCLSMPDBJHSIPD-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.14
Rot. Bonds3

About 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine

4,4-difluoro-4-methylsulfonylbut-2-en-1-amine (PubChem CID 164843125) has the molecular formula C5H9F2NO2S and a molecular weight of 185.19 g/mol. Its IUPAC name is 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine.

Molecular Properties

Compound Name4,4-difluoro-4-methylsulfonylbut-2-en-1-amine
PubChem CID164843125
Molecular FormulaC5H9F2NO2S
Molecular Weight185.19 g/mol
Exact Mass185.03
IUPAC Name4,4-difluoro-4-methylsulfonylbut-2-en-1-amine
SMILESCS(=O)(=O)C(F)(F)C=CCN
InChIInChI=1S/C5H9F2NO2S/c1-11(9,10)5(6,7)3-2-4-8/h2-3H,4,8H2,1H3
InChIKeyWCLSMPDBJHSIPD-UHFFFAOYSA-N
XLogP0.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine?
The IUPAC name of 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine (CID 164843125) is 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine.
What is the SMILES notation for 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine?
The canonical SMILES for 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine is CS(=O)(=O)C(F)(F)C=CCN.
What is the InChIKey of 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine?
The InChIKey is WCLSMPDBJHSIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2S/c1-11(9,10)5(6,7)3-2-4-8/h2-3H,4,8H2,1H3.
What are the key properties of 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine?
4,4-difluoro-4-methylsulfonylbut-2-en-1-amine has a molecular weight of 185.19 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-methylsulfonylbut-2-en-1-amine is sourced from PubChem (CID 164843125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).