3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine

C11H13F2NO2 — CID 117329952

IUPAC3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
SMILESNCCCc1c(F)c(F)cc2c1OCCO2
InChIInChI=1S/C11H13F2NO2/c12-8-6-9-11(16-5-4-15-9)7(10(8)13)2-1-3-14/h6H,1-5,14H2
InChIKeyHVLAXAKXVNXSMP-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.63
Rot. Bonds3

About 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine

3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine (PubChem CID 117329952) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
PubChem CID117329952
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
SMILESNCCCc1c(F)c(F)cc2c1OCCO2
InChIInChI=1S/C11H13F2NO2/c12-8-6-9-11(16-5-4-15-9)7(10(8)13)2-1-3-14/h6H,1-5,14H2
InChIKeyHVLAXAKXVNXSMP-UHFFFAOYSA-N
XLogP1.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117354974
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine
CID 117406699
3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117470159
3-(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)propan-1-amine
CID 117303834
3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-amine
CID 117326589
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117359405
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The IUPAC name of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine (CID 117329952) is 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine.
What is the SMILES notation for 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The canonical SMILES for 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine is NCCCc1c(F)c(F)cc2c1OCCO2.
What is the InChIKey of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The InChIKey is HVLAXAKXVNXSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c12-8-6-9-11(16-5-4-15-9)7(10(8)13)2-1-3-14/h6H,1-5,14H2.
What are the key properties of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine has a molecular weight of 229.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine is sourced from PubChem (CID 117329952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).