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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Related Compounds

4,4,4-trifluoro-N-(2-methoxyphenyl)butanamide
CID 155941258
3-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfinic acid
CID 171501655
4,4,4-trifluoro-N-pyridin-4-ylbutanamide
CID 155981646
4,4,4-trifluoro-N-[2-(methylaminomethyl)phenyl]butanamide;hydrochloride
CID 119437962
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4,4,4-trifluorobutanamide
CID 122142915
3-amino-N-(2-methyl-3-pyridinyl)propanamide
CID 79042008
1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one
CID 103443231
4,4,4-trifluoro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131911207
N-(2-bromo-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103819467
N-(6-chloro-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 115683234
N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide
CID 102979349
N-(3,5-dichloro-2-hydroxyphenyl)-4,4,4-trifluorobutanamide
CID 104625918

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).