3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one

C11H12FNO3 — CID 117322864

IUPAC3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
SMILESNCCC(=O)c1cc(CF)cc2c1OCO2
InChIInChI=1S/C11H12FNO3/c12-5-7-3-8(9(14)1-2-13)11-10(4-7)15-6-16-11/h3-4H,1-2,5-6,13H2
InChIKeyAUXHDOSDLACOGH-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.42
Rot. Bonds4

About 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one

3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one (PubChem CID 117322864) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
PubChem CID117322864
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
SMILESNCCC(=O)c1cc(CF)cc2c1OCO2
InChIInChI=1S/C11H12FNO3/c12-5-7-3-8(9(14)1-2-13)11-10(4-7)15-6-16-11/h3-4H,1-2,5-6,13H2
InChIKeyAUXHDOSDLACOGH-UHFFFAOYSA-N
XLogP1.42
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
CID 84666658
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
CID 117464671
6-(fluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84707691
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
CID 117346548
3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
CID 117322870
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
The IUPAC name of 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one (CID 117322864) is 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one is NCCC(=O)c1cc(CF)cc2c1OCO2.
What is the InChIKey of 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
The InChIKey is AUXHDOSDLACOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-5-7-3-8(9(14)1-2-13)11-10(4-7)15-6-16-11/h3-4H,1-2,5-6,13H2.
What are the key properties of 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one has a molecular weight of 225.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one is sourced from PubChem (CID 117322864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).