6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole

C13H22FN — CID 167309494

IUPAC6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole
SMILESC=C(C)C1CC(C)C2(F)CN(C)C(C)C12
InChIInChI=1S/C13H22FN/c1-8(2)11-6-9(3)13(14)7-15(5)10(4)12(11)13/h9-12H,1,6-7H2,2-5H3
InChIKeyMLYYBDXXKXTOPE-UHFFFAOYSA-N
MW211.32 g/mol
LogP2.88
Rot. Bonds1

About 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole

6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole (PubChem CID 167309494) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole
PubChem CID167309494
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole
SMILESC=C(C)C1CC(C)C2(F)CN(C)C(C)C12
InChIInChI=1S/C13H22FN/c1-8(2)11-6-9(3)13(14)7-15(5)10(4)12(11)13/h9-12H,1,6-7H2,2-5H3
InChIKeyMLYYBDXXKXTOPE-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole (CID 167309494) is 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole is C=C(C)C1CC(C)C2(F)CN(C)C(C)C12.
What is the InChIKey of 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole?
The InChIKey is MLYYBDXXKXTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN/c1-8(2)11-6-9(3)13(14)7-15(5)10(4)12(11)13/h9-12H,1,6-7H2,2-5H3.
What are the key properties of 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole?
6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole has a molecular weight of 211.32 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-fluoro-2,3,6-trimethyl-4-prop-1-en-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 167309494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).