1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone

C13H16FNO3S — CID 43648808

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c1-9(16)13-11(14)4-3-5-12(13)15(2)10-6-7-19(17,18)8-10/h3-5,10H,6-8H2,1-2H3
InChIKeyHYQQXUKFFXVIIP-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.65
Rot. Bonds3

About 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone

1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone (PubChem CID 43648808) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
PubChem CID43648808
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c1-9(16)13-11(14)4-3-5-12(13)15(2)10-6-7-19(17,18)8-10/h3-5,10H,6-8H2,1-2H3
InChIKeyHYQQXUKFFXVIIP-UHFFFAOYSA-N
XLogP1.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
1-[2-fluoro-6-[methyl-(2-methylcyclohexyl)amino]phenyl]ethanone
CID 54942906
1-[2-fluoro-6-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanone
CID 82739978
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883124
2-fluoro-6-[methyl-(4-methylcyclohexyl)amino]benzoic acid
CID 79511856
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109193310
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-3-fluorobenzamide
CID 112983863

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone (CID 43648808) is 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone is CC(=O)c1c(F)cccc1N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone?
The InChIKey is HYQQXUKFFXVIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9(16)13-11(14)4-3-5-12(13)15(2)10-6-7-19(17,18)8-10/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone?
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone is sourced from PubChem (CID 43648808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).