1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid

C10H14F5NO3S — CID 174885538

IUPAC1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid
SMILESCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H13N.C2HF5O3S/c1-3-9-6-4-5-8(2)7-9;3-1(4,5)2(6,7)11(8,9)10/h4-6H,3,7H2,1-2H3;(H,8,9,10)
InChIKeyIYMYZYSOELUOCI-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.81
Rot. Bonds2

About 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid

1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid (PubChem CID 174885538) has the molecular formula C10H14F5NO3S and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid
PubChem CID174885538
Molecular FormulaC10H14F5NO3S
Molecular Weight323.28 g/mol
Exact Mass323.06
IUPAC Name1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid
SMILESCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H13N.C2HF5O3S/c1-3-9-6-4-5-8(2)7-9;3-1(4,5)2(6,7)11(8,9)10/h4-6H,3,7H2,1-2H3;(H,8,9,10)
InChIKeyIYMYZYSOELUOCI-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid?
The IUPAC name of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid (CID 174885538) is 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid.
What is the SMILES notation for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid?
The canonical SMILES for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid is CCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid?
The InChIKey is IYMYZYSOELUOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C2HF5O3S/c1-3-9-6-4-5-8(2)7-9;3-1(4,5)2(6,7)11(8,9)10/h4-6H,3,7H2,1-2H3;(H,8,9,10).
What are the key properties of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid?
1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid has a molecular weight of 323.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,2-pentafluoroethanesulfonic acid is sourced from PubChem (CID 174885538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).