2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine

C13H13F2NO — CID 117346297

IUPAC2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine
SMILESCC1(c2c(F)cc3occc3c2F)CCCN1
InChIInChI=1S/C13H13F2NO/c1-13(4-2-5-16-13)11-9(14)7-10-8(12(11)15)3-6-17-10/h3,6-7,16H,2,4-5H2,1H3
InChIKeyBQRJYVYYZXPNSB-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.31
Rot. Bonds1

About 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine

2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine (PubChem CID 117346297) has the molecular formula C13H13F2NO and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine
PubChem CID117346297
Molecular FormulaC13H13F2NO
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine
SMILESCC1(c2c(F)cc3occc3c2F)CCCN1
InChIInChI=1S/C13H13F2NO/c1-13(4-2-5-16-13)11-9(14)7-10-8(12(11)15)3-6-17-10/h3,6-7,16H,2,4-5H2,1H3
InChIKeyBQRJYVYYZXPNSB-UHFFFAOYSA-N
XLogP3.31
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine?
The IUPAC name of 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine (CID 117346297) is 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine is CC1(c2c(F)cc3occc3c2F)CCCN1.
What is the InChIKey of 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine?
The InChIKey is BQRJYVYYZXPNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO/c1-13(4-2-5-16-13)11-9(14)7-10-8(12(11)15)3-6-17-10/h3,6-7,16H,2,4-5H2,1H3.
What are the key properties of 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine?
2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine has a molecular weight of 237.25 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-difluoro-1-benzofuran-5-yl)-2-methylpyrrolidine is sourced from PubChem (CID 117346297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).