N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine

C10H18F5NO2S — CID 86696860

IUPACN-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
SMILESCNCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H18F5NO2S/c1-16-6-2-3-7-19(17,18)8-4-5-9(11,12)10(13,14)15/h16H,2-8H2,1H3
InChIKeyNSNLLIVHDAWBRR-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.38
Rot. Bonds9

About N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine

N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine (PubChem CID 86696860) has the molecular formula C10H18F5NO2S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
PubChem CID86696860
Molecular FormulaC10H18F5NO2S
Molecular Weight311.32 g/mol
Exact Mass311.10
IUPAC NameN-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
SMILESCNCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H18F5NO2S/c1-16-6-2-3-7-19(17,18)8-4-5-9(11,12)10(13,14)15/h16H,2-8H2,1H3
InChIKeyNSNLLIVHDAWBRR-UHFFFAOYSA-N
XLogP2.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
The IUPAC name of N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine (CID 86696860) is N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine.
What is the SMILES notation for N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
The canonical SMILES for N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine is CNCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
The InChIKey is NSNLLIVHDAWBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F5NO2S/c1-16-6-2-3-7-19(17,18)8-4-5-9(11,12)10(13,14)15/h16H,2-8H2,1H3.
What are the key properties of N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine?
N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine has a molecular weight of 311.32 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine is sourced from PubChem (CID 86696860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).