N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide

C4H9F3N2O2S — CID 10998172

IUPACN-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide
SMILESNCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H9F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1-3,8H2
InChIKeyPNBBSRDSVUARAK-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.23
Rot. Bonds4

About N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide

N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 10998172) has the molecular formula C4H9F3N2O2S and a molecular weight of 206.19 g/mol. Its IUPAC name is N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID10998172
Molecular FormulaC4H9F3N2O2S
Molecular Weight206.19 g/mol
Exact Mass206.03
IUPAC NameN-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide
SMILESNCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H9F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1-3,8H2
InChIKeyPNBBSRDSVUARAK-UHFFFAOYSA-N
XLogP-0.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.23
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-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide (CID 10998172) is N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide is NCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PNBBSRDSVUARAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1-3,8H2.
What are the key properties of N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide?
N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 206.19 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10998172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).