3-aminopropyl trifluoromethanesulfonate

C4H8F3NO3S — CID 129180621

IUPAC3-aminopropyl trifluoromethanesulfonate
SMILESNCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8F3NO3S/c5-4(6,7)12(9,10)11-3-1-2-8/h1-3,8H2
InChIKeyFZOVXJNFGOPBIT-UHFFFAOYSA-N
MW207.17 g/mol
LogP0.20
Rot. Bonds4

About 3-aminopropyl trifluoromethanesulfonate

3-aminopropyl trifluoromethanesulfonate (PubChem CID 129180621) has the molecular formula C4H8F3NO3S and a molecular weight of 207.17 g/mol. Its IUPAC name is 3-aminopropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-aminopropyl trifluoromethanesulfonate
PubChem CID129180621
Molecular FormulaC4H8F3NO3S
Molecular Weight207.17 g/mol
Exact Mass207.02
IUPAC Name3-aminopropyl trifluoromethanesulfonate
SMILESNCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8F3NO3S/c5-4(6,7)12(9,10)11-3-1-2-8/h1-3,8H2
InChIKeyFZOVXJNFGOPBIT-UHFFFAOYSA-N
XLogP0.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
5-bromopentyl trifluoromethanesulfonate
CID 24975322
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160915559
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
CID 102361363
8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
3-aminopropyl sulfate;hydron
CID 173194212
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)propyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87128204
2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate
CID 11081630

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl trifluoromethanesulfonate?
The IUPAC name of 3-aminopropyl trifluoromethanesulfonate (CID 129180621) is 3-aminopropyl trifluoromethanesulfonate.
What is the SMILES notation for 3-aminopropyl trifluoromethanesulfonate?
The canonical SMILES for 3-aminopropyl trifluoromethanesulfonate is NCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-aminopropyl trifluoromethanesulfonate?
The InChIKey is FZOVXJNFGOPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO3S/c5-4(6,7)12(9,10)11-3-1-2-8/h1-3,8H2.
What are the key properties of 3-aminopropyl trifluoromethanesulfonate?
3-aminopropyl trifluoromethanesulfonate has a molecular weight of 207.17 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl trifluoromethanesulfonate is sourced from PubChem (CID 129180621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).