N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide

C5H11F3N2O2S — CID 11276038

IUPACN-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide
SMILESNCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3N2O2S/c6-5(7,8)13(11,12)10-4-2-1-3-9/h10H,1-4,9H2
InChIKeyREAMCCIPKPNXMD-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.16
Rot. Bonds5

About N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide

N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 11276038) has the molecular formula C5H11F3N2O2S and a molecular weight of 220.22 g/mol. Its IUPAC name is N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID11276038
Molecular FormulaC5H11F3N2O2S
Molecular Weight220.22 g/mol
Exact Mass220.05
IUPAC NameN-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide
SMILESNCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3N2O2S/c6-5(7,8)13(11,12)10-4-2-1-3-9/h10H,1-4,9H2
InChIKeyREAMCCIPKPNXMD-UHFFFAOYSA-N
XLogP0.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
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 N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide (CID 11276038) is N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide is NCCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is REAMCCIPKPNXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F3N2O2S/c6-5(7,8)13(11,12)10-4-2-1-3-9/h10H,1-4,9H2.
What are the key properties of N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide?
N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 220.22 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 11276038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).