3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid

C9H9F3N2O3S — CID 171501718

IUPAC3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid
SMILESO=C(CCC(F)(F)F)Nc1cccnc1S(=O)O
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)4-3-7(15)14-6-2-1-5-13-8(6)18(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)
InChIKeyXRWZCHSKHJJYEF-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.94
Rot. Bonds4

About 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid

3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid (PubChem CID 171501718) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid
PubChem CID171501718
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid
SMILESO=C(CCC(F)(F)F)Nc1cccnc1S(=O)O
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)4-3-7(15)14-6-2-1-5-13-8(6)18(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)
InChIKeyXRWZCHSKHJJYEF-UHFFFAOYSA-N
XLogP1.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid?
The IUPAC name of 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid (CID 171501718) is 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid is O=C(CCC(F)(F)F)Nc1cccnc1S(=O)O.
What is the InChIKey of 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid?
The InChIKey is XRWZCHSKHJJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c10-9(11,12)4-3-7(15)14-6-2-1-5-13-8(6)18(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17).
What are the key properties of 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid?
3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid has a molecular weight of 282.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutanoylamino)pyridine-2-sulfinic acid is sourced from PubChem (CID 171501718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).