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

C11H11F2NO3 — CID 84703739

IUPAC2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
SMILESCC(N)C(=O)c1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C11H11F2NO3/c1-5(14)9(15)7-2-6(11(12)13)3-8-10(7)17-4-16-8/h2-3,5,11H,4,14H2,1H3
InChIKeyJZOWDVOORLPNKS-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.88
Rot. Bonds3

About 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one

2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one (PubChem CID 84703739) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
PubChem CID84703739
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
SMILESCC(N)C(=O)c1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C11H11F2NO3/c1-5(14)9(15)7-2-6(11(12)13)3-8-10(7)17-4-16-8/h2-3,5,11H,4,14H2,1H3
InChIKeyJZOWDVOORLPNKS-UHFFFAOYSA-N
XLogP1.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
1-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84691746
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 84674987
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
CID 117330067
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
6-(difluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84712749
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
CID 117359470
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
The IUPAC name of 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one (CID 84703739) is 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one is CC(N)C(=O)c1cc(C(F)F)cc2c1OCO2.
What is the InChIKey of 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
The InChIKey is JZOWDVOORLPNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-5(14)9(15)7-2-6(11(12)13)3-8-10(7)17-4-16-8/h2-3,5,11H,4,14H2,1H3.
What are the key properties of 2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one?
2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one has a molecular weight of 243.21 g/mol, XLogP of 1.88, 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-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one is sourced from PubChem (CID 84703739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).