3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid

C14H18BrFN2O2 — CID 43522426

IUPAC3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-1-2-13(16)11(9-12)10-18-7-5-17(6-8-18)4-3-14(19)20/h1-2,9H,3-8,10H2,(H,19,20)
InChIKeyIMXBFEMYQUOCPN-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.18
Rot. Bonds5

About 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43522426) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43522426
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-1-2-13(16)11(9-12)10-18-7-5-17(6-8-18)4-3-14(19)20/h1-2,9H,3-8,10H2,(H,19,20)
InChIKeyIMXBFEMYQUOCPN-UHFFFAOYSA-N
XLogP2.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid (CID 43522426) is 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is IMXBFEMYQUOCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c15-12-1-2-13(16)11(9-12)10-18-7-5-17(6-8-18)4-3-14(19)20/h1-2,9H,3-8,10H2,(H,19,20).
What are the key properties of 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 345.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).