3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine

C12H15F2NO2 — CID 117359483

IUPAC3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
SMILESNCCCc1cc2c(cc1C(F)F)OCCO2
InChIInChI=1S/C12H15F2NO2/c13-12(14)9-7-11-10(16-4-5-17-11)6-8(9)2-1-3-15/h6-7,12H,1-5,15H2
InChIKeyRXMDPOVVXUTMIJ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.29
Rot. Bonds4

About 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine

3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine (PubChem CID 117359483) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine.

Molecular Properties

Compound Name3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
PubChem CID117359483
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
SMILESNCCCc1cc2c(cc1C(F)F)OCCO2
InChIInChI=1S/C12H15F2NO2/c13-12(14)9-7-11-10(16-4-5-17-11)6-8(9)2-1-3-15/h6-7,12H,1-5,15H2
InChIKeyRXMDPOVVXUTMIJ-UHFFFAOYSA-N
XLogP2.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342934
1-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-ol
CID 117362158
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795
7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117390458
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
CID 117391048

Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine?
The IUPAC name of 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine (CID 117359483) is 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine.
What is the SMILES notation for 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine?
The canonical SMILES for 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine is NCCCc1cc2c(cc1C(F)F)OCCO2.
What is the InChIKey of 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine?
The InChIKey is RXMDPOVVXUTMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-12(14)9-7-11-10(16-4-5-17-11)6-8(9)2-1-3-15/h6-7,12H,1-5,15H2.
What are the key properties of 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine?
3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine has a molecular weight of 243.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine is sourced from PubChem (CID 117359483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).