4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid

C12H14BrFN2O2 — CID 142781841

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C12H14BrFN2O2/c13-10-7-9(1-2-11(10)14)8-15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyUMAVZFURZLRGJS-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.38
Rot. Bonds2

About 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid

4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 142781841) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
PubChem CID142781841
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C12H14BrFN2O2/c13-10-7-9(1-2-11(10)14)8-15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyUMAVZFURZLRGJS-UHFFFAOYSA-N
XLogP2.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 82486701
2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 71939675
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 114278671
1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
CID 62772303
1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1069664

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid (CID 142781841) is 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is UMAVZFURZLRGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c13-10-7-9(1-2-11(10)14)8-15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 317.16 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 142781841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).