3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine

C12H15F2NO2 — CID 116839632

IUPAC3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
SMILESCC(C)(CN)C(F)(F)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15F2NO2/c1-11(2,6-15)12(13,14)8-3-4-9-10(5-8)17-7-16-9/h3-5H,6-7,15H2,1-2H3
InChIKeySORJYDUBNSQWSX-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.49
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine

3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine (PubChem CID 116839632) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
PubChem CID116839632
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
SMILESCC(C)(CN)C(F)(F)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15F2NO2/c1-11(2,6-15)12(13,14)8-3-4-9-10(5-8)17-7-16-9/h3-5H,6-7,15H2,1-2H3
InChIKeySORJYDUBNSQWSX-UHFFFAOYSA-N
XLogP2.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
2-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-1-amine
CID 83837134
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
3,3-difluoro-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine
CID 116839617
5-[cyclopropyl(difluoro)methyl]-1,3-benzodioxole
CID 116841652
3-(4-tert-butyl-2-methylphenyl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839672

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine (CID 116839632) is 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine is CC(C)(CN)C(F)(F)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine?
The InChIKey is SORJYDUBNSQWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-11(2,6-15)12(13,14)8-3-4-9-10(5-8)17-7-16-9/h3-5H,6-7,15H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine?
3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine has a molecular weight of 243.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 116839632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).