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

C12H15F2NO2 — CID 117359405

IUPAC3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
SMILESCC(CCN)c1c(F)c(F)cc2c1OCCO2
InChIInChI=1S/C12H15F2NO2/c1-7(2-3-15)10-11(14)8(13)6-9-12(10)17-5-4-16-9/h6-7H,2-5,15H2,1H3
InChIKeyYORQOLHDXPVCFU-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.19
Rot. Bonds3

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

3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine (PubChem CID 117359405) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
PubChem CID117359405
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
SMILESCC(CCN)c1c(F)c(F)cc2c1OCCO2
InChIInChI=1S/C12H15F2NO2/c1-7(2-3-15)10-11(14)8(13)6-9-12(10)17-5-4-16-9/h6-7H,2-5,15H2,1H3
InChIKeyYORQOLHDXPVCFU-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117323253
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanol
CID 117364300
3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117396093
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-amine
CID 83922518
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The IUPAC name of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine (CID 117359405) is 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine.
What is the SMILES notation for 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The canonical SMILES for 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine is CC(CCN)c1c(F)c(F)cc2c1OCCO2.
What is the InChIKey of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The InChIKey is YORQOLHDXPVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-7(2-3-15)10-11(14)8(13)6-9-12(10)17-5-4-16-9/h6-7H,2-5,15H2,1H3.
What are the key properties of 3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine has a molecular weight of 243.25 g/mol, XLogP of 2.19, 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)butan-1-amine is sourced from PubChem (CID 117359405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).