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

C14H18ClFN2O2 — CID 117484465

IUPAC[5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C14H18ClFN2O2/c1-18-7-8(6-17)4-10(18)9-5-11-14(12(15)13(9)16)20-3-2-19-11/h5,8,10H,2-4,6-7,17H2,1H3
InChIKeyGOFHRURKXJXANZ-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.20
Rot. Bonds2

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

[5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117484465) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117484465
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name[5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C14H18ClFN2O2/c1-18-7-8(6-17)4-10(18)9-5-11-14(12(15)13(9)16)20-3-2-19-11/h5,8,10H,2-4,6-7,17H2,1H3
InChIKeyGOFHRURKXJXANZ-UHFFFAOYSA-N
XLogP2.20
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117484465) is [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc2c(c(Cl)c1F)OCCO2.
What is the InChIKey of [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is GOFHRURKXJXANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-18-7-8(6-17)4-10(18)9-5-11-14(12(15)13(9)16)20-3-2-19-11/h5,8,10H,2-4,6-7,17H2,1H3.
What are the key properties of [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 300.76 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117484465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).