(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine

C12H13F2NO2 — CID 171235314

IUPAC(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
SMILESN[C@@H](CC1CC1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO2/c13-12(14)16-10-4-3-8(6-11(10)17-12)9(15)5-7-1-2-7/h3-4,6-7,9H,1-2,5,15H2/t9-/m0/s1
InChIKeyQBSGDDGFNYDRQO-VIFPVBQESA-N
MW241.24 g/mol
LogP2.81
Rot. Bonds3

About (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine

(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine (PubChem CID 171235314) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
PubChem CID171235314
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
SMILESN[C@@H](CC1CC1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO2/c13-12(14)16-10-4-3-8(6-11(10)17-12)9(15)5-7-1-2-7/h3-4,6-7,9H,1-2,5,15H2/t9-/m0/s1
InChIKeyQBSGDDGFNYDRQO-VIFPVBQESA-N
XLogP2.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
CID 171235298
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 171215690
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
CID 171215670
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210
(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171244891
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 171271590
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(1R)-2-cyclopropyl-1-(4-fluorophenyl)ethanamine
CID 94248777

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine?
The IUPAC name of (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine (CID 171235314) is (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine.
What is the SMILES notation for (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine?
The canonical SMILES for (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine is N[C@@H](CC1CC1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine?
The InChIKey is QBSGDDGFNYDRQO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-12(14)16-10-4-3-8(6-11(10)17-12)9(15)5-7-1-2-7/h3-4,6-7,9H,1-2,5,15H2/t9-/m0/s1.
What are the key properties of (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine?
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine has a molecular weight of 241.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine is sourced from PubChem (CID 171235314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).