3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid

C10H15FN2O6S2 — CID 89322411

IUPAC3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid
SMILESCC(C)(C)NCc1c(F)cc(S(=O)(=O)O)nc1S(=O)(=O)O
InChIInChI=1S/C10H15FN2O6S2/c1-10(2,3)12-5-6-7(11)4-8(20(14,15)16)13-9(6)21(17,18)19/h4,12H,5H2,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyYVIDTZZYSKQMAO-UHFFFAOYSA-N
MW342.37 g/mol
LogP0.60
Rot. Bonds4

About 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid

3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid (PubChem CID 89322411) has the molecular formula C10H15FN2O6S2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid.

Molecular Properties

Compound Name3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid
PubChem CID89322411
Molecular FormulaC10H15FN2O6S2
Molecular Weight342.37 g/mol
Exact Mass342.04
IUPAC Name3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid
SMILESCC(C)(C)NCc1c(F)cc(S(=O)(=O)O)nc1S(=O)(=O)O
InChIInChI=1S/C10H15FN2O6S2/c1-10(2,3)12-5-6-7(11)4-8(20(14,15)16)13-9(6)21(17,18)19/h4,12H,5H2,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyYVIDTZZYSKQMAO-UHFFFAOYSA-N
XLogP0.60
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid?
The IUPAC name of 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid (CID 89322411) is 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid.
What is the SMILES notation for 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid?
The canonical SMILES for 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid is CC(C)(C)NCc1c(F)cc(S(=O)(=O)O)nc1S(=O)(=O)O.
What is the InChIKey of 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid?
The InChIKey is YVIDTZZYSKQMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O6S2/c1-10(2,3)12-5-6-7(11)4-8(20(14,15)16)13-9(6)21(17,18)19/h4,12H,5H2,1-3H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid?
3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid has a molecular weight of 342.37 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(tert-butylamino)methyl]-4-fluoropyridine-2,6-disulfonic acid is sourced from PubChem (CID 89322411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).