[5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine

C15H20F2N2O2 — CID 117480822

IUPAC[5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc2c(cc1C(F)F)OCCO2
InChIInChI=1S/C15H20F2N2O2/c1-19-8-9(7-18)4-12(19)10-5-13-14(21-3-2-20-13)6-11(10)15(16)17/h5-6,9,12,15H,2-4,7-8,18H2,1H3
InChIKeyYQEXOAAJDFPZNB-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.35
Rot. Bonds3

About [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine

[5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117480822) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117480822
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name[5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc2c(cc1C(F)F)OCCO2
InChIInChI=1S/C15H20F2N2O2/c1-19-8-9(7-18)4-12(19)10-5-13-14(21-3-2-20-13)6-11(10)15(16)17/h5-6,9,12,15H,2-4,7-8,18H2,1H3
InChIKeyYQEXOAAJDFPZNB-UHFFFAOYSA-N
XLogP2.35
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine (CID 117480822) is [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc2c(cc1C(F)F)OCCO2.
What is the InChIKey of [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is YQEXOAAJDFPZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-19-8-9(7-18)4-12(19)10-5-13-14(21-3-2-20-13)6-11(10)15(16)17/h5-6,9,12,15H,2-4,7-8,18H2,1H3.
What are the key properties of [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 298.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117480822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).