4-(2,5-difluorophenyl)sulfonylbutan-1-amine

C10H13F2NO2S — CID 64697007

IUPAC4-(2,5-difluorophenyl)sulfonylbutan-1-amine
SMILESNCCCCS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H13F2NO2S/c11-8-3-4-9(12)10(7-8)16(14,15)6-2-1-5-13/h3-4,7H,1-2,5-6,13H2
InChIKeyDWZKYUNFHUFTDQ-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.48
Rot. Bonds5

About 4-(2,5-difluorophenyl)sulfonylbutan-1-amine

4-(2,5-difluorophenyl)sulfonylbutan-1-amine (PubChem CID 64697007) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)sulfonylbutan-1-amine.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)sulfonylbutan-1-amine
PubChem CID64697007
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name4-(2,5-difluorophenyl)sulfonylbutan-1-amine
SMILESNCCCCS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H13F2NO2S/c11-8-3-4-9(12)10(7-8)16(14,15)6-2-1-5-13/h3-4,7H,1-2,5-6,13H2
InChIKeyDWZKYUNFHUFTDQ-UHFFFAOYSA-N
XLogP1.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.48
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 4-(2,5-difluorophenyl)sulfonylbutan-1-amine?
The IUPAC name of 4-(2,5-difluorophenyl)sulfonylbutan-1-amine (CID 64697007) is 4-(2,5-difluorophenyl)sulfonylbutan-1-amine.
What is the SMILES notation for 4-(2,5-difluorophenyl)sulfonylbutan-1-amine?
The canonical SMILES for 4-(2,5-difluorophenyl)sulfonylbutan-1-amine is NCCCCS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluorophenyl)sulfonylbutan-1-amine?
The InChIKey is DWZKYUNFHUFTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c11-8-3-4-9(12)10(7-8)16(14,15)6-2-1-5-13/h3-4,7H,1-2,5-6,13H2.
What are the key properties of 4-(2,5-difluorophenyl)sulfonylbutan-1-amine?
4-(2,5-difluorophenyl)sulfonylbutan-1-amine has a molecular weight of 249.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)sulfonylbutan-1-amine is sourced from PubChem (CID 64697007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).