3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C15H17BrFN — CID 102894211

IUPAC3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESFc1ccc(/C=C/C2NCC3CCCC32)cc1Br
InChIInChI=1S/C15H17BrFN/c16-13-8-10(4-6-14(13)17)5-7-15-12-3-1-2-11(12)9-18-15/h4-8,11-12,15,18H,1-3,9H2/b7-5+
InChIKeySFETYSAVNIEARL-FNORWQNLSA-N
MW310.21 g/mol
LogP3.99
Rot. Bonds2

About 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 102894211) has the molecular formula C15H17BrFN and a molecular weight of 310.21 g/mol. Its IUPAC name is 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID102894211
Molecular FormulaC15H17BrFN
Molecular Weight310.21 g/mol
Exact Mass309.05
IUPAC Name3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESFc1ccc(/C=C/C2NCC3CCCC32)cc1Br
InChIInChI=1S/C15H17BrFN/c16-13-8-10(4-6-14(13)17)5-7-15-12-3-1-2-11(12)9-18-15/h4-8,11-12,15,18H,1-3,9H2/b7-5+
InChIKeySFETYSAVNIEARL-FNORWQNLSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 102894211) is 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is Fc1ccc(/C=C/C2NCC3CCCC32)cc1Br.
What is the InChIKey of 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is SFETYSAVNIEARL-FNORWQNLSA-N. The full InChI is InChI=1S/C15H17BrFN/c16-13-8-10(4-6-14(13)17)5-7-15-12-3-1-2-11(12)9-18-15/h4-8,11-12,15,18H,1-3,9H2/b7-5+.
What are the key properties of 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 310.21 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 102894211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).