1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one

C13H15F2NO3 — CID 167488929

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
SMILESCCC(NCC(F)F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15F2NO3/c1-2-9(16-6-12(14)15)13(17)8-3-4-10-11(5-8)19-7-18-10/h3-5,9,12,16H,2,6-7H2,1H3
InChIKeyUZPZJVGCTIHVCX-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.23
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one

1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one (PubChem CID 167488929) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
PubChem CID167488929
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
SMILESCCC(NCC(F)F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15F2NO3/c1-2-9(16-6-12(14)15)13(17)8-3-4-10-11(5-8)19-7-18-10/h3-5,9,12,16H,2,6-7H2,1H3
InChIKeyUZPZJVGCTIHVCX-UHFFFAOYSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 82322629
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
CID 169435354
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
CID 175663269
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one (CID 167488929) is 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one is CCC(NCC(F)F)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one?
The InChIKey is UZPZJVGCTIHVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-2-9(16-6-12(14)15)13(17)8-3-4-10-11(5-8)19-7-18-10/h3-5,9,12,16H,2,6-7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one?
1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one has a molecular weight of 271.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one is sourced from PubChem (CID 167488929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).