pentan-3-amine;trifluoromethanesulfonic acid

C6H14F3NO3S — CID 173013824

IUPACpentan-3-amine;trifluoromethanesulfonic acid
SMILESCCC(N)CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-3-5(6)4-2;2-1(3,4)8(5,6)7/h5H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyIVADFVFFMDLLAP-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.53
Rot. Bonds2

About pentan-3-amine;trifluoromethanesulfonic acid

pentan-3-amine;trifluoromethanesulfonic acid (PubChem CID 173013824) has the molecular formula C6H14F3NO3S and a molecular weight of 237.24 g/mol. Its IUPAC name is pentan-3-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepentan-3-amine;trifluoromethanesulfonic acid
PubChem CID173013824
Molecular FormulaC6H14F3NO3S
Molecular Weight237.24 g/mol
Exact Mass237.06
IUPAC Namepentan-3-amine;trifluoromethanesulfonic acid
SMILESCCC(N)CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-3-5(6)4-2;2-1(3,4)8(5,6)7/h5H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyIVADFVFFMDLLAP-UHFFFAOYSA-N
XLogP1.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.53
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 pentan-3-amine;trifluoromethanesulfonic acid?
The IUPAC name of pentan-3-amine;trifluoromethanesulfonic acid (CID 173013824) is pentan-3-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for pentan-3-amine;trifluoromethanesulfonic acid?
The canonical SMILES for pentan-3-amine;trifluoromethanesulfonic acid is CCC(N)CC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of pentan-3-amine;trifluoromethanesulfonic acid?
The InChIKey is IVADFVFFMDLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CHF3O3S/c1-3-5(6)4-2;2-1(3,4)8(5,6)7/h5H,3-4,6H2,1-2H3;(H,5,6,7).
What are the key properties of pentan-3-amine;trifluoromethanesulfonic acid?
pentan-3-amine;trifluoromethanesulfonic acid has a molecular weight of 237.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 173013824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).