4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C9H15FIN — CID 167028516

IUPAC4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESCN1CC2CCC(F)(I)C2(C)C1
InChIInChI=1S/C9H15FIN/c1-8-6-12(2)5-7(8)3-4-9(8,10)11/h7H,3-6H2,1-2H3
InChIKeyWTFFZLUPKGREFS-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.45
Rot. Bonds

About 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 167028516) has the molecular formula C9H15FIN and a molecular weight of 283.13 g/mol. Its IUPAC name is 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID167028516
Molecular FormulaC9H15FIN
Molecular Weight283.13 g/mol
Exact Mass283.02
IUPAC Name4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESCN1CC2CCC(F)(I)C2(C)C1
InChIInChI=1S/C9H15FIN/c1-8-6-12(2)5-7(8)3-4-9(8,10)11/h7H,3-6H2,1-2H3
InChIKeyWTFFZLUPKGREFS-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 167028516) is 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is CN1CC2CCC(F)(I)C2(C)C1.
What is the InChIKey of 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is WTFFZLUPKGREFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FIN/c1-8-6-12(2)5-7(8)3-4-9(8,10)11/h7H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 283.13 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-iodo-2,3a-dimethyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 167028516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).