5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole

C9H16FN — CID 123812358

IUPAC5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC1(F)CC2CNCC2(C)C1
InChIInChI=1S/C9H16FN/c1-8-5-9(2,10)3-7(8)4-11-6-8/h7,11H,3-6H2,1-2H3
InChIKeyXEQLTNRPKWKDHL-UHFFFAOYSA-N
MW157.23 g/mol
LogP1.73
Rot. Bonds

About 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole

5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 123812358) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID123812358
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC1(F)CC2CNCC2(C)C1
InChIInChI=1S/C9H16FN/c1-8-5-9(2,10)3-7(8)4-11-6-8/h7,11H,3-6H2,1-2H3
InChIKeyXEQLTNRPKWKDHL-UHFFFAOYSA-N
XLogP1.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 123812358) is 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole is CC1(F)CC2CNCC2(C)C1.
What is the InChIKey of 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is XEQLTNRPKWKDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN/c1-8-5-9(2,10)3-7(8)4-11-6-8/h7,11H,3-6H2,1-2H3.
What are the key properties of 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole?
5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 157.23 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 123812358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).