N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine

C12H15F2NO2 — CID 20687175

IUPACN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2NO2/c1-8(2)15(3)7-9-4-5-10-11(6-9)17-12(13,14)16-10/h4-6,8H,7H2,1-3H3
InChIKeyHPRURYRZPDESCT-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.85
Rot. Bonds3

About N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine

N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine (PubChem CID 20687175) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine
PubChem CID20687175
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC NameN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2NO2/c1-8(2)15(3)7-9-4-5-10-11(6-9)17-12(13,14)16-10/h4-6,8H,7H2,1-3H3
InChIKeyHPRURYRZPDESCT-UHFFFAOYSA-N
XLogP2.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine?
The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine (CID 20687175) is N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine is CC(C)N(C)Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine?
The InChIKey is HPRURYRZPDESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-8(2)15(3)7-9-4-5-10-11(6-9)17-12(13,14)16-10/h4-6,8H,7H2,1-3H3.
What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine?
N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine has a molecular weight of 243.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 20687175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).