2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine

C12H16BrFN2 — CID 43364588

IUPAC2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine
SMILESNCC(c1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C12H16BrFN2/c13-9-3-4-10(11(14)7-9)12(8-15)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8,15H2
InChIKeyZKBJIBBEWFMNKJ-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.68
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine

2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine (PubChem CID 43364588) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine
PubChem CID43364588
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine
SMILESNCC(c1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C12H16BrFN2/c13-9-3-4-10(11(14)7-9)12(8-15)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8,15H2
InChIKeyZKBJIBBEWFMNKJ-UHFFFAOYSA-N
XLogP2.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine (CID 43364588) is 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine is NCC(c1ccc(Br)cc1F)N1CCCC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is ZKBJIBBEWFMNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c13-9-3-4-10(11(14)7-9)12(8-15)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8,15H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine?
2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 287.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 43364588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).