2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone

C12H13F2NO3 — CID 117395826

IUPAC2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
SMILESCC(F)(F)c1cc2c(cc1C(=O)CN)OCCO2
InChIInChI=1S/C12H13F2NO3/c1-12(13,14)8-5-11-10(17-2-3-18-11)4-7(8)9(16)6-15/h4-5H,2-3,6,15H2,1H3
InChIKeyRPEWMLXHZUZCEW-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.71
Rot. Bonds3

About 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone

2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone (PubChem CID 117395826) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
PubChem CID117395826
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
SMILESCC(F)(F)c1cc2c(cc1C(=O)CN)OCCO2
InChIInChI=1S/C12H13F2NO3/c1-12(13,14)8-5-11-10(17-2-3-18-11)4-7(8)9(16)6-15/h4-5H,2-3,6,15H2,1H3
InChIKeyRPEWMLXHZUZCEW-UHFFFAOYSA-N
XLogP1.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
2-amino-1-[2-(1,1-difluoroethyl)phenyl]ethanone
CID 84668706
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 84691739
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
CID 117322870
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84704016

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone?
The IUPAC name of 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone (CID 117395826) is 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone.
What is the SMILES notation for 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone?
The canonical SMILES for 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone is CC(F)(F)c1cc2c(cc1C(=O)CN)OCCO2.
What is the InChIKey of 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone?
The InChIKey is RPEWMLXHZUZCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-12(13,14)8-5-11-10(17-2-3-18-11)4-7(8)9(16)6-15/h4-5H,2-3,6,15H2,1H3.
What are the key properties of 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone?
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone has a molecular weight of 257.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone is sourced from PubChem (CID 117395826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).