3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine

C14H17F2NO2 — CID 116839100

IUPAC3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine
SMILESCc1cc2c(cc1C(F)(F)C1CCNC1)OCCO2
InChIInChI=1S/C14H17F2NO2/c1-9-6-12-13(19-5-4-18-12)7-11(9)14(15,16)10-2-3-17-8-10/h6-7,10,17H,2-5,8H2,1H3
InChIKeyHTUHVAKMCPFXEV-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.47
Rot. Bonds2

About 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine

3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine (PubChem CID 116839100) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine
PubChem CID116839100
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine
SMILESCc1cc2c(cc1C(F)(F)C1CCNC1)OCCO2
InChIInChI=1S/C14H17F2NO2/c1-9-6-12-13(19-5-4-18-12)7-11(9)14(15,16)10-2-3-17-8-10/h6-7,10,17H,2-5,8H2,1H3
InChIKeyHTUHVAKMCPFXEV-UHFFFAOYSA-N
XLogP2.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine?
The IUPAC name of 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine (CID 116839100) is 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine.
What is the SMILES notation for 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine?
The canonical SMILES for 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine is Cc1cc2c(cc1C(F)(F)C1CCNC1)OCCO2.
What is the InChIKey of 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine?
The InChIKey is HTUHVAKMCPFXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-9-6-12-13(19-5-4-18-12)7-11(9)14(15,16)10-2-3-17-8-10/h6-7,10,17H,2-5,8H2,1H3.
What are the key properties of 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine?
3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine has a molecular weight of 269.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine is sourced from PubChem (CID 116839100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).