2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine

C15H20BrFN2 — CID 115559403

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine
SMILESNCC(c1ccc(F)c(Br)c1)N1CC2CCCC2C1
InChIInChI=1S/C15H20BrFN2/c16-13-6-10(4-5-14(13)17)15(7-18)19-8-11-2-1-3-12(11)9-19/h4-6,11-12,15H,1-3,7-9,18H2
InChIKeyKOXOFSKMPVBBBI-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.32
Rot. Bonds3

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine (PubChem CID 115559403) has the molecular formula C15H20BrFN2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine
PubChem CID115559403
Molecular FormulaC15H20BrFN2
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine
SMILESNCC(c1ccc(F)c(Br)c1)N1CC2CCCC2C1
InChIInChI=1S/C15H20BrFN2/c16-13-6-10(4-5-14(13)17)15(7-18)19-8-11-2-1-3-12(11)9-19/h4-6,11-12,15H,1-3,7-9,18H2
InChIKeyKOXOFSKMPVBBBI-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine (CID 115559403) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine is NCC(c1ccc(F)c(Br)c1)N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine?
The InChIKey is KOXOFSKMPVBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2/c16-13-6-10(4-5-14(13)17)15(7-18)19-8-11-2-1-3-12(11)9-19/h4-6,11-12,15H,1-3,7-9,18H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine has a molecular weight of 327.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-bromo-4-fluorophenyl)ethanamine is sourced from PubChem (CID 115559403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).