8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine

C13H22FN — CID 171590798

IUPAC8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)/C=C/C12CCCN1CC(F)C2
InChIInChI=1S/C13H22FN/c1-12(2,3)6-7-13-5-4-8-15(13)10-11(14)9-13/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyFLMIBJKQNNMQPW-VOTSOKGWSA-N
MW211.32 g/mol
LogP3.17
Rot. Bonds1

About 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine

8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 171590798) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID171590798
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)/C=C/C12CCCN1CC(F)C2
InChIInChI=1S/C13H22FN/c1-12(2,3)6-7-13-5-4-8-15(13)10-11(14)9-13/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyFLMIBJKQNNMQPW-VOTSOKGWSA-N
XLogP3.17
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 ≤ 53.17
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 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine (CID 171590798) is 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)(C)/C=C/C12CCCN1CC(F)C2.
What is the InChIKey of 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is FLMIBJKQNNMQPW-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22FN/c1-12(2,3)6-7-13-5-4-8-15(13)10-11(14)9-13/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+.
What are the key properties of 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 211.32 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3,3-dimethylbut-1-enyl]-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 171590798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).