1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone

C12H14FNO3 — CID 84701165

IUPAC1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(C(C)F)cc2c1OCO2
InChIInChI=1S/C12H14FNO3/c1-7(13)8-3-9(10(15)5-14-2)12-11(4-8)16-6-17-12/h3-4,7,14H,5-6H2,1-2H3
InChIKeyOZXQIXKXOQJORU-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.85
Rot. Bonds4

About 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone

1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone (PubChem CID 84701165) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
PubChem CID84701165
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(C(C)F)cc2c1OCO2
InChIInChI=1S/C12H14FNO3/c1-7(13)8-3-9(10(15)5-14-2)12-11(4-8)16-6-17-12/h3-4,7,14H,5-6H2,1-2H3
InChIKeyOZXQIXKXOQJORU-UHFFFAOYSA-N
XLogP1.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 84703739
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
1-[5-(difluoromethyl)-2-methylphenyl]-2-(methylamino)ethanone
CID 84679595
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
CID 84700657

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone (CID 84701165) is 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone is CNCC(=O)c1cc(C(C)F)cc2c1OCO2.
What is the InChIKey of 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone?
The InChIKey is OZXQIXKXOQJORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-7(13)8-3-9(10(15)5-14-2)12-11(4-8)16-6-17-12/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone?
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone has a molecular weight of 239.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 84701165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).