4-methylpiperidine;trifluoromethanesulfonic acid

C7H14F3NO3S — CID 159112246

IUPAC4-methylpiperidine;trifluoromethanesulfonic acid
SMILESCC1CCNCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H13N.CHF3O3S/c1-6-2-4-7-5-3-6;2-1(3,4)8(5,6)7/h6-7H,2-5H2,1H3;(H,5,6,7)
InChIKeyKEQIZRNMACJLPO-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.40
Rot. Bonds

About 4-methylpiperidine;trifluoromethanesulfonic acid

4-methylpiperidine;trifluoromethanesulfonic acid (PubChem CID 159112246) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-methylpiperidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-methylpiperidine;trifluoromethanesulfonic acid
PubChem CID159112246
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC Name4-methylpiperidine;trifluoromethanesulfonic acid
SMILESCC1CCNCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H13N.CHF3O3S/c1-6-2-4-7-5-3-6;2-1(3,4)8(5,6)7/h6-7H,2-5H2,1H3;(H,5,6,7)
InChIKeyKEQIZRNMACJLPO-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.40
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 4-methylpiperidine;trifluoromethanesulfonic acid?
The IUPAC name of 4-methylpiperidine;trifluoromethanesulfonic acid (CID 159112246) is 4-methylpiperidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-methylpiperidine;trifluoromethanesulfonic acid?
The canonical SMILES for 4-methylpiperidine;trifluoromethanesulfonic acid is CC1CCNCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-methylpiperidine;trifluoromethanesulfonic acid?
The InChIKey is KEQIZRNMACJLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.CHF3O3S/c1-6-2-4-7-5-3-6;2-1(3,4)8(5,6)7/h6-7H,2-5H2,1H3;(H,5,6,7).
What are the key properties of 4-methylpiperidine;trifluoromethanesulfonic acid?
4-methylpiperidine;trifluoromethanesulfonic acid has a molecular weight of 249.25 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 159112246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).