2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C15H20BrFN2O — CID 120966845

IUPAC2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESNC1CCC2CN(CCOc3cc(F)cc(Br)c3)CC12
InChIInChI=1S/C15H20BrFN2O/c16-11-5-12(17)7-13(6-11)20-4-3-19-8-10-1-2-15(18)14(10)9-19/h5-7,10,14-15H,1-4,8-9,18H2
InChIKeyZUKGXFFBNNIKNA-UHFFFAOYSA-N
MW343.24 g/mol
LogP2.64
Rot. Bonds4

About 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 120966845) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID120966845
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESNC1CCC2CN(CCOc3cc(F)cc(Br)c3)CC12
InChIInChI=1S/C15H20BrFN2O/c16-11-5-12(17)7-13(6-11)20-4-3-19-8-10-1-2-15(18)14(10)9-19/h5-7,10,14-15H,1-4,8-9,18H2
InChIKeyZUKGXFFBNNIKNA-UHFFFAOYSA-N
XLogP2.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 120966845) is 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is NC1CCC2CN(CCOc3cc(F)cc(Br)c3)CC12.
What is the InChIKey of 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is ZUKGXFFBNNIKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c16-11-5-12(17)7-13(6-11)20-4-3-19-8-10-1-2-15(18)14(10)9-19/h5-7,10,14-15H,1-4,8-9,18H2.
What are the key properties of 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 343.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 120966845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).