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

C12H13F2NO3 — CID 116998327

IUPAC2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO3/c1-2-7(6-15)11(16)8-3-4-9-10(5-8)18-12(13,14)17-9/h3-5,7H,2,6,15H2,1H3
InChIKeyKBBLWWDGPUMARI-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.18
Rot. Bonds4

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

2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one (PubChem CID 116998327) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
PubChem CID116998327
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO3/c1-2-7(6-15)11(16)8-3-4-9-10(5-8)18-12(13,14)17-9/h3-5,7H,2,6,15H2,1H3
InChIKeyKBBLWWDGPUMARI-UHFFFAOYSA-N
XLogP2.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
CID 116923218
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
2-(aminomethyl)-1-(6-methyl-3-pyridinyl)butan-1-one
CID 116575014
(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862154
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one (CID 116998327) is 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one is CCC(CN)C(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one?
The InChIKey is KBBLWWDGPUMARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-2-7(6-15)11(16)8-3-4-9-10(5-8)18-12(13,14)17-9/h3-5,7H,2,6,15H2,1H3.
What are the key properties of 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one?
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one has a molecular weight of 257.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one is sourced from PubChem (CID 116998327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).