4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid

C11H11BrF2N2O2 — CID 130302995

IUPAC4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C11H11BrF2N2O2/c12-7-5-9(14)10(6-8(7)13)15-1-3-16(4-2-15)11(17)18/h5-6H,1-4H2,(H,17,18)
InChIKeyZLVYESCXGSIHOV-UHFFFAOYSA-N
MW321.12 g/mol
LogP2.53
Rot. Bonds1

About 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid

4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid (PubChem CID 130302995) has the molecular formula C11H11BrF2N2O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
PubChem CID130302995
Molecular FormulaC11H11BrF2N2O2
Molecular Weight321.12 g/mol
Exact Mass320.00
IUPAC Name4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C11H11BrF2N2O2/c12-7-5-9(14)10(6-8(7)13)15-1-3-16(4-2-15)11(17)18/h5-6H,1-4H2,(H,17,18)
InChIKeyZLVYESCXGSIHOV-UHFFFAOYSA-N
XLogP2.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid (CID 130302995) is 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(F)c(Br)cc2F)CC1.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is ZLVYESCXGSIHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O2/c12-7-5-9(14)10(6-8(7)13)15-1-3-16(4-2-15)11(17)18/h5-6H,1-4H2,(H,17,18).
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid?
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 321.12 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 130302995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).