6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine

C13H23F2NO — CID 167178741

IUPAC6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESCCCC(C)OCC12CCCN1CC(F)(F)C2
InChIInChI=1S/C13H23F2NO/c1-3-5-11(2)17-10-12-6-4-7-16(12)9-13(14,15)8-12/h11H,3-10H2,1-2H3
InChIKeyPAOBEBWJJXJKEX-UHFFFAOYSA-N
MW247.33 g/mol
LogP3.07
Rot. Bonds5

About 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine

6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine (PubChem CID 167178741) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Name6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
PubChem CID167178741
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC Name6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESCCCC(C)OCC12CCCN1CC(F)(F)C2
InChIInChI=1S/C13H23F2NO/c1-3-5-11(2)17-10-12-6-4-7-16(12)9-13(14,15)8-12/h11H,3-10H2,1-2H3
InChIKeyPAOBEBWJJXJKEX-UHFFFAOYSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The IUPAC name of 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine (CID 167178741) is 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The canonical SMILES for 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine is CCCC(C)OCC12CCCN1CC(F)(F)C2.
What is the InChIKey of 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The InChIKey is PAOBEBWJJXJKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO/c1-3-5-11(2)17-10-12-6-4-7-16(12)9-13(14,15)8-12/h11H,3-10H2,1-2H3.
What are the key properties of 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine?
6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine has a molecular weight of 247.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 167178741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).