(1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate

C8H10F3NO3S — CID 143998410

IUPAC(1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate
SMILESCC(=O)N1C=C(OS(=O)C(F)(F)F)CCC1
InChIInChI=1S/C8H10F3NO3S/c1-6(13)12-4-2-3-7(5-12)15-16(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyMFSCDCUFRBADJG-UHFFFAOYSA-N
MW257.23 g/mol
LogP1.67
Rot. Bonds2

About (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate

(1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate (PubChem CID 143998410) has the molecular formula C8H10F3NO3S and a molecular weight of 257.23 g/mol. Its IUPAC name is (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate.

Molecular Properties

Compound Name(1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate
PubChem CID143998410
Molecular FormulaC8H10F3NO3S
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Name(1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate
SMILESCC(=O)N1C=C(OS(=O)C(F)(F)F)CCC1
InChIInChI=1S/C8H10F3NO3S/c1-6(13)12-4-2-3-7(5-12)15-16(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyMFSCDCUFRBADJG-UHFFFAOYSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-methylpiperidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 11218329
1-[5-(2,3,4,5-tetrahydropyridin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 91747724
methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 57345047
methyl 5-prop-1-en-2-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 14495058
1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70320254
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102135671
ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
CID 91501962
methyl 1-propanoyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 14387429
1-(5-bromo-1,2-dihydro-3-benzazepin-3-yl)ethanone
CID 22620743
1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one
CID 129181356
2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate
CID 65173403

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate?
The IUPAC name of (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate (CID 143998410) is (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate.
What is the SMILES notation for (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate?
The canonical SMILES for (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate is CC(=O)N1C=C(OS(=O)C(F)(F)F)CCC1.
What is the InChIKey of (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate?
The InChIKey is MFSCDCUFRBADJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3S/c1-6(13)12-4-2-3-7(5-12)15-16(14)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate?
(1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate has a molecular weight of 257.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-3,4-dihydro-2H-pyridin-5-yl) trifluoromethanesulfinate is sourced from PubChem (CID 143998410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).