3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine

C9H16F5NO2S — CID 57320744

IUPAC3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NO2S/c1-7(3-5-15)18(16,17)6-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyROIOFOXKUBQWCD-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.12
Rot. Bonds7

About 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine

3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine (PubChem CID 57320744) has the molecular formula C9H16F5NO2S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
PubChem CID57320744
Molecular FormulaC9H16F5NO2S
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NO2S/c1-7(3-5-15)18(16,17)6-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyROIOFOXKUBQWCD-UHFFFAOYSA-N
XLogP2.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
The IUPAC name of 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine (CID 57320744) is 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine.
What is the SMILES notation for 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
The canonical SMILES for 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine is CC(CCN)S(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
The InChIKey is ROIOFOXKUBQWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F5NO2S/c1-7(3-5-15)18(16,17)6-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine has a molecular weight of 297.29 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine is sourced from PubChem (CID 57320744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).