2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole

C9H15F2N — CID 131201154

IUPAC2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCCN1CC2CCC(F)(F)C2C1
InChIInChI=1S/C9H15F2N/c1-2-12-5-7-3-4-9(10,11)8(7)6-12/h7-8H,2-6H2,1H3
InChIKeyAGFBZZSVGAMLMV-UHFFFAOYSA-N
MW175.22 g/mol
LogP1.98
Rot. Bonds1

About 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole

2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 131201154) has the molecular formula C9H15F2N and a molecular weight of 175.22 g/mol. Its IUPAC name is 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID131201154
Molecular FormulaC9H15F2N
Molecular Weight175.22 g/mol
Exact Mass175.12
IUPAC Name2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCCN1CC2CCC(F)(F)C2C1
InChIInChI=1S/C9H15F2N/c1-2-12-5-7-3-4-9(10,11)8(7)6-12/h7-8H,2-6H2,1H3
InChIKeyAGFBZZSVGAMLMV-UHFFFAOYSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 131201154) is 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is CCN1CC2CCC(F)(F)C2C1.
What is the InChIKey of 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is AGFBZZSVGAMLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N/c1-2-12-5-7-3-4-9(10,11)8(7)6-12/h7-8H,2-6H2,1H3.
What are the key properties of 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 175.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 131201154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).