[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C15H13F2NO2 — CID 59004955

IUPAC[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cccc(-c3cc(F)ccc3F)c2O1
InChIInChI=1S/C15H13F2NO2/c16-9-4-5-13(17)12(6-9)11-2-1-3-14-15(11)20-10(7-18)8-19-14/h1-6,10H,7-8,18H2/t10-/m0/s1
InChIKeyOCCBPPXIXOEPFH-JTQLQIEISA-N
MW277.27 g/mol
LogP2.73
Rot. Bonds2

About [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 59004955) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID59004955
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cccc(-c3cc(F)ccc3F)c2O1
InChIInChI=1S/C15H13F2NO2/c16-9-4-5-13(17)12(6-9)11-2-1-3-14-15(11)20-10(7-18)8-19-14/h1-6,10H,7-8,18H2/t10-/m0/s1
InChIKeyOCCBPPXIXOEPFH-JTQLQIEISA-N
XLogP2.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 59004955) is [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is NC[C@H]1COc2cccc(-c3cc(F)ccc3F)c2O1.
What is the InChIKey of [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is OCCBPPXIXOEPFH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13F2NO2/c16-9-4-5-13(17)12(6-9)11-2-1-3-14-15(11)20-10(7-18)8-19-14/h1-6,10H,7-8,18H2/t10-/m0/s1.
What are the key properties of [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 277.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 59004955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).