1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone

C10H9FO3 — CID 84666658

IUPAC1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
SMILESCC(=O)c1cc(CF)cc2c1OCO2
InChIInChI=1S/C10H9FO3/c1-6(12)8-2-7(4-11)3-9-10(8)14-5-13-9/h2-3H,4-5H2,1H3
InChIKeyBKEAQRRGOQNGHC-UHFFFAOYSA-N
MW196.18 g/mol
LogP2.09
Rot. Bonds2

About 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone

1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone (PubChem CID 84666658) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
PubChem CID84666658
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Name1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
SMILESCC(=O)c1cc(CF)cc2c1OCO2
InChIInChI=1S/C10H9FO3/c1-6(12)8-2-7(4-11)3-9-10(8)14-5-13-9/h2-3H,4-5H2,1H3
InChIKeyBKEAQRRGOQNGHC-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
6-(fluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84707691
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
CID 83877982
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
1-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84691746
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117375423

Frequently Asked Questions

What is the IUPAC name of 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone?
The IUPAC name of 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone (CID 84666658) is 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone.
What is the SMILES notation for 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone?
The canonical SMILES for 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone is CC(=O)c1cc(CF)cc2c1OCO2.
What is the InChIKey of 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone?
The InChIKey is BKEAQRRGOQNGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-6(12)8-2-7(4-11)3-9-10(8)14-5-13-9/h2-3H,4-5H2,1H3.
What are the key properties of 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone?
1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone has a molecular weight of 196.18 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone is sourced from PubChem (CID 84666658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).