3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine

C13H19BrFN3 — CID 21473423

IUPAC3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C13H19BrFN3/c14-12-10-11(15)2-3-13(12)18-8-6-17(7-9-18)5-1-4-16/h2-3,10H,1,4-9,16H2
InChIKeyGDWPLMKFLKEOIJ-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.06
Rot. Bonds4

About 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine

3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine (PubChem CID 21473423) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine
PubChem CID21473423
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C13H19BrFN3/c14-12-10-11(15)2-3-13(12)18-8-6-17(7-9-18)5-1-4-16/h2-3,10H,1,4-9,16H2
InChIKeyGDWPLMKFLKEOIJ-UHFFFAOYSA-N
XLogP2.06
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine (CID 21473423) is 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine is NCCCN1CCN(c2ccc(F)cc2Br)CC1.
What is the InChIKey of 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine?
The InChIKey is GDWPLMKFLKEOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c14-12-10-11(15)2-3-13(12)18-8-6-17(7-9-18)5-1-4-16/h2-3,10H,1,4-9,16H2.
What are the key properties of 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine?
3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine has a molecular weight of 316.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 21473423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).