[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine

C13H15F2NO2 — CID 117390776

IUPAC[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine
SMILESCC(F)(F)c1cc2c(c(C3(CN)CC3)c1)OCO2
InChIInChI=1S/C13H15F2NO2/c1-12(14,15)8-4-9(13(6-16)2-3-13)11-10(5-8)17-7-18-11/h4-5H,2-3,6-7,16H2,1H3
InChIKeyWNKQDMOXUZMCBP-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.52
Rot. Bonds3

About [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine

[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine (PubChem CID 117390776) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine
PubChem CID117390776
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine
SMILESCC(F)(F)c1cc2c(c(C3(CN)CC3)c1)OCO2
InChIInChI=1S/C13H15F2NO2/c1-12(14,15)8-4-9(13(6-16)2-3-13)11-10(5-8)17-7-18-11/h4-5H,2-3,6-7,16H2,1H3
InChIKeyWNKQDMOXUZMCBP-UHFFFAOYSA-N
XLogP2.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropyl]methanamine
CID 117426267
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117357117
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
CID 117428551
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropan-1-ol
CID 117393678
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300
[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117387232
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
[1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496963
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopentyl]methanamine
CID 117371080
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
6-[1-(aminomethyl)cyclopropyl]-1,3-benzodioxol-5-ol
CID 117295658
[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651

Frequently Asked Questions

What is the IUPAC name of [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine?
The IUPAC name of [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine (CID 117390776) is [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine?
The canonical SMILES for [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine is CC(F)(F)c1cc2c(c(C3(CN)CC3)c1)OCO2.
What is the InChIKey of [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine?
The InChIKey is WNKQDMOXUZMCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-12(14,15)8-4-9(13(6-16)2-3-13)11-10(5-8)17-7-18-11/h4-5H,2-3,6-7,16H2,1H3.
What are the key properties of [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine?
[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine has a molecular weight of 255.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine is sourced from PubChem (CID 117390776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).