1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one

C12H12F3NO3 — CID 167488987

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
SMILESCC(NC(F)(F)CF)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12F3NO3/c1-7(16-12(14,15)5-13)11(17)8-2-3-9-10(4-8)19-6-18-9/h2-4,7,16H,5-6H2,1H3
InChIKeySOBIOBLJOXRIKG-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.14
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one

1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one (PubChem CID 167488987) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
PubChem CID167488987
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
SMILESCC(NC(F)(F)CF)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12F3NO3/c1-7(16-12(14,15)5-13)11(17)8-2-3-9-10(4-8)19-6-18-9/h2-4,7,16H,5-6H2,1H3
InChIKeySOBIOBLJOXRIKG-UHFFFAOYSA-N
XLogP2.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
CID 174080879
CID 174080879
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82100616
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
CID 25178403
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one (CID 167488987) is 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one is CC(NC(F)(F)CF)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one?
The InChIKey is SOBIOBLJOXRIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7(16-12(14,15)5-13)11(17)8-2-3-9-10(4-8)19-6-18-9/h2-4,7,16H,5-6H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one?
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one has a molecular weight of 275.23 g/mol, XLogP of 2.14, 5 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-(1,1,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 167488987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).