4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid

C12H24F3NO3S — CID 175583580

IUPAC4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid
SMILESCCCCC(C)C1CCNCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-3-4-5-10(2)11-6-8-12-9-7-11;2-1(3,4)8(5,6)7/h10-12H,3-9H2,1-2H3;(H,5,6,7)
InChIKeyKCRIPUDJWWEABP-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.21
Rot. Bonds4

About 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid

4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid (PubChem CID 175583580) has the molecular formula C12H24F3NO3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid
PubChem CID175583580
Molecular FormulaC12H24F3NO3S
Molecular Weight319.39 g/mol
Exact Mass319.14
IUPAC Name4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid
SMILESCCCCC(C)C1CCNCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-3-4-5-10(2)11-6-8-12-9-7-11;2-1(3,4)8(5,6)7/h10-12H,3-9H2,1-2H3;(H,5,6,7)
InChIKeyKCRIPUDJWWEABP-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.21
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-hexan-2-ylpiperidine;trifluoromethanesulfonic acid?
The IUPAC name of 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid (CID 175583580) is 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid?
The canonical SMILES for 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid is CCCCC(C)C1CCNCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid?
The InChIKey is KCRIPUDJWWEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.CHF3O3S/c1-3-4-5-10(2)11-6-8-12-9-7-11;2-1(3,4)8(5,6)7/h10-12H,3-9H2,1-2H3;(H,5,6,7).
What are the key properties of 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid?
4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid has a molecular weight of 319.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-2-ylpiperidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175583580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).