4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid

C11H12BrFN2O2 — CID 68776024

IUPAC4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C11H12BrFN2O2/c12-8-5-9(13)7-10(6-8)14-1-3-15(4-2-14)11(16)17/h5-7H,1-4H2,(H,16,17)
InChIKeyPFJRIOZHDXLONA-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.39
Rot. Bonds1

About 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid

4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid (PubChem CID 68776024) has the molecular formula C11H12BrFN2O2 and a molecular weight of 303.13 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid
PubChem CID68776024
Molecular FormulaC11H12BrFN2O2
Molecular Weight303.13 g/mol
Exact Mass302.01
IUPAC Name4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C11H12BrFN2O2/c12-8-5-9(13)7-10(6-8)14-1-3-15(4-2-14)11(16)17/h5-7H,1-4H2,(H,16,17)
InChIKeyPFJRIOZHDXLONA-UHFFFAOYSA-N
XLogP2.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
CID 142800650
1-(3-bromo-5-fluorophenyl)piperidin-4-one
CID 121456121
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
7-(3-bromo-5-fluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylic acid
CID 139320916
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone
CID 102813334
4-(3,5-difluorophenyl)piperazine-1-carbaldehyde
CID 134499697
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
CID 102822848
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
1-[4-[3-fluoro-5-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 106530754

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid (CID 68776024) is 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is PFJRIOZHDXLONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2/c12-8-5-9(13)7-10(6-8)14-1-3-15(4-2-14)11(16)17/h5-7H,1-4H2,(H,16,17).
What are the key properties of 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid?
4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 303.13 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68776024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).