1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid

C13H22F3NO3S — CID 174688391

IUPAC1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid
SMILESCCCCCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H21N.CHF3O3S/c1-3-4-5-6-9-13-10-7-8-12(2)11-13;2-1(3,4)8(5,6)7/h7-8,10H,3-6,9,11H2,1-2H3;(H,5,6,7)
InChIKeyDYYZARNYRWTMEU-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.74
Rot. Bonds5

About 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid

1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid (PubChem CID 174688391) has the molecular formula C13H22F3NO3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid
PubChem CID174688391
Molecular FormulaC13H22F3NO3S
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid
SMILESCCCCCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H21N.CHF3O3S/c1-3-4-5-6-9-13-10-7-8-12(2)11-13;2-1(3,4)8(5,6)7/h7-8,10H,3-6,9,11H2,1-2H3;(H,5,6,7)
InChIKeyDYYZARNYRWTMEU-UHFFFAOYSA-N
XLogP3.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-methyl-2H-pyridine
CID 141124011
3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 175789295
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
CID 174586878
CID 174586878
1-butyl-3-methyl-2H-pyridine;thiocyanic acid
CID 174709864
N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 156587771
tricosane;trifluoromethanesulfonic acid
CID 161255361
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate
CID 158451341
1-butyl-2H-pyridine-3-carboxylic acid;hydrobromide
CID 172823274
N'-(1-dodecyl-2H-pyridin-3-yl)oxamide
CID 175429462
1-ethyl-3-methyl-2H-pyridine;hydrochloride
CID 172849708

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid?
The IUPAC name of 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid (CID 174688391) is 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid?
The canonical SMILES for 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid is CCCCCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid?
The InChIKey is DYYZARNYRWTMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.CHF3O3S/c1-3-4-5-6-9-13-10-7-8-12(2)11-13;2-1(3,4)8(5,6)7/h7-8,10H,3-6,9,11H2,1-2H3;(H,5,6,7).
What are the key properties of 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid?
1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid has a molecular weight of 329.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 174688391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).