butan-1-amine;trifluoromethanesulfonic acid

C5H12F3NO3S — CID 71816272

IUPACbutan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-2-3-4-5;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyTWVHANROIRVDNC-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.14
Rot. Bonds2

About butan-1-amine;trifluoromethanesulfonic acid

butan-1-amine;trifluoromethanesulfonic acid (PubChem CID 71816272) has the molecular formula C5H12F3NO3S and a molecular weight of 223.22 g/mol. Its IUPAC name is butan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebutan-1-amine;trifluoromethanesulfonic acid
PubChem CID71816272
Molecular FormulaC5H12F3NO3S
Molecular Weight223.22 g/mol
Exact Mass223.05
IUPAC Namebutan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-2-3-4-5;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyTWVHANROIRVDNC-UHFFFAOYSA-N
XLogP1.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of butan-1-amine;trifluoromethanesulfonic acid (CID 71816272) is butan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for butan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for butan-1-amine;trifluoromethanesulfonic acid is CCCCN.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of butan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is TWVHANROIRVDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CHF3O3S/c1-2-3-4-5;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7).
What are the key properties of butan-1-amine;trifluoromethanesulfonic acid?
butan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 223.22 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 71816272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).