propan-1-amine;trifluoromethanesulfonic acid

C4H10F3NO3S — CID 171927680

IUPACpropan-1-amine;trifluoromethanesulfonic acid
SMILESCCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H9N.CHF3O3S/c1-2-3-4;2-1(3,4)8(5,6)7/h2-4H2,1H3;(H,5,6,7)
InChIKeyUZZAPMOCBQIMED-UHFFFAOYSA-N
MW209.19 g/mol
LogP0.75
Rot. Bonds1

About propan-1-amine;trifluoromethanesulfonic acid

propan-1-amine;trifluoromethanesulfonic acid (PubChem CID 171927680) has the molecular formula C4H10F3NO3S and a molecular weight of 209.19 g/mol. Its IUPAC name is propan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepropan-1-amine;trifluoromethanesulfonic acid
PubChem CID171927680
Molecular FormulaC4H10F3NO3S
Molecular Weight209.19 g/mol
Exact Mass209.03
IUPAC Namepropan-1-amine;trifluoromethanesulfonic acid
SMILESCCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H9N.CHF3O3S/c1-2-3-4;2-1(3,4)8(5,6)7/h2-4H2,1H3;(H,5,6,7)
InChIKeyUZZAPMOCBQIMED-UHFFFAOYSA-N
XLogP0.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methanesulfonic acid, 1,1,1-trifluoro-, compd. with N-ethylethanamine (1:1)
CID 173774
N-Butyl-1,1,1-trifluoromethanesulfonamide
CID 20566739
1,1,1-trifluoro-N-propylmethanesulfonamide
CID 43258989
1,1,1-trifluoro-N-(2-methylpropyl)methanesulfonamide
CID 58427695
Ethylammonium trifluoromethane sulfonate
CID 88926541
3-Amino-1,1-difluoropropane-1-sulfonic acid
CID 11499304
N-butan-2-yl-1,1,1-trifluoromethanesulfonamide
CID 14663477
N-(2,2-difluoropropyl)methanesulfonamide
CID 18686371
1-[[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]propane
CID 20705388
Propylazanium;trifluoromethanesulfonate
CID 21654999
Isopropyl(trifluoromethylsulfonyl)amine
CID 22908457
1,1-difluoro-N-propylmethanesulfonamide
CID 43258994

Frequently Asked Questions

What is the IUPAC name of propan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of propan-1-amine;trifluoromethanesulfonic acid (CID 171927680) is propan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for propan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for propan-1-amine;trifluoromethanesulfonic acid is CCCN.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of propan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is UZZAPMOCBQIMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.CHF3O3S/c1-2-3-4;2-1(3,4)8(5,6)7/h2-4H2,1H3;(H,5,6,7).
What are the key properties of propan-1-amine;trifluoromethanesulfonic acid?
propan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 209.19 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171927680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).