(3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole

C7H10F2IN — CID 71081870

IUPAC(3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole
SMILESFC1(F)CC[C@@]2(I)CNC[C@@H]12
InChIInChI=1S/C7H10F2IN/c8-7(9)2-1-6(10)4-11-3-5(6)7/h5,11H,1-4H2/t5-,6-/m1/s1
InChIKeyYSPQUOAOKRKERU-PHDIDXHHSA-N
MW273.06 g/mol
LogP1.81
Rot. Bonds

About (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 71081870) has the molecular formula C7H10F2IN and a molecular weight of 273.06 g/mol. Its IUPAC name is (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID71081870
Molecular FormulaC7H10F2IN
Molecular Weight273.06 g/mol
Exact Mass272.98
IUPAC Name(3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole
SMILESFC1(F)CC[C@@]2(I)CNC[C@@H]12
InChIInChI=1S/C7H10F2IN/c8-7(9)2-1-6(10)4-11-3-5(6)7/h5,11H,1-4H2/t5-,6-/m1/s1
InChIKeyYSPQUOAOKRKERU-PHDIDXHHSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.06
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole (CID 71081870) is (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole is FC1(F)CC[C@@]2(I)CNC[C@@H]12.
What is the InChIKey of (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is YSPQUOAOKRKERU-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H10F2IN/c8-7(9)2-1-6(10)4-11-3-5(6)7/h5,11H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 273.06 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6,6-difluoro-3a-iodo-1,2,3,4,5,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 71081870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).