3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid

C13H26F3NO3S — CID 175584061

IUPAC3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid
SMILESCCCCC(CC)C1CCCNC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-7-11(4-2)12-8-6-9-13-10-12;2-1(3,4)8(5,6)7/h11-13H,3-10H2,1-2H3;(H,5,6,7)
InChIKeyDFLIWPPZXHBVKE-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.60
Rot. Bonds5

About 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid

3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid (PubChem CID 175584061) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid
PubChem CID175584061
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid
SMILESCCCCC(CC)C1CCCNC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-7-11(4-2)12-8-6-9-13-10-12;2-1(3,4)8(5,6)7/h11-13H,3-10H2,1-2H3;(H,5,6,7)
InChIKeyDFLIWPPZXHBVKE-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.60
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 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid?
The IUPAC name of 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid (CID 175584061) is 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid?
The canonical SMILES for 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid is CCCCC(CC)C1CCCNC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid?
The InChIKey is DFLIWPPZXHBVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CHF3O3S/c1-3-5-7-11(4-2)12-8-6-9-13-10-12;2-1(3,4)8(5,6)7/h11-13H,3-10H2,1-2H3;(H,5,6,7).
What are the key properties of 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid?
3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid has a molecular weight of 333.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-ylpiperidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175584061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).