2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine

C13H18BrFN2 — CID 54881971

IUPAC2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
SMILESCC1CCCN1C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2/c1-9-3-2-6-17(9)13(8-16)11-5-4-10(14)7-12(11)15/h4-5,7,9,13H,2-3,6,8,16H2,1H3
InChIKeyATRJYEMOSSTIOT-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine

2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine (PubChem CID 54881971) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
PubChem CID54881971
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
SMILESCC1CCCN1C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2/c1-9-3-2-6-17(9)13(8-16)11-5-4-10(14)7-12(11)15/h4-5,7,9,13H,2-3,6,8,16H2,1H3
InChIKeyATRJYEMOSSTIOT-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.07
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-(2-methylpyrrolidin-1-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine (CID 54881971) is 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine is CC1CCCN1C(CN)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine?
The InChIKey is ATRJYEMOSSTIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-9-3-2-6-17(9)13(8-16)11-5-4-10(14)7-12(11)15/h4-5,7,9,13H,2-3,6,8,16H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine?
2-(4-bromo-2-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine has a molecular weight of 301.20 g/mol, XLogP of 3.07, 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-(2-methylpyrrolidin-1-yl)ethanamine is sourced from PubChem (CID 54881971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).