2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid

C13H14BrFN2O3 — CID 107949001

IUPAC2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C13H14BrFN2O3/c14-10-3-1-2-9(12(10)15)13(20)17-6-4-16(5-7-17)8-11(18)19/h1-3H,4-8H2,(H,18,19)
InChIKeyRKTYIYWKEHFDJQ-UHFFFAOYSA-N
MW345.17 g/mol
LogP1.43
Rot. Bonds3

About 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid

2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid (PubChem CID 107949001) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
PubChem CID107949001
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C13H14BrFN2O3/c14-10-3-1-2-9(12(10)15)13(20)17-6-4-16(5-7-17)8-11(18)19/h1-3H,4-8H2,(H,18,19)
InChIKeyRKTYIYWKEHFDJQ-UHFFFAOYSA-N
XLogP1.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 106547862
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 107601827
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825146
2-[4-(2-fluoro-6-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 65434176
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid (CID 107949001) is 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid?
The InChIKey is RKTYIYWKEHFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c14-10-3-1-2-9(12(10)15)13(20)17-6-4-16(5-7-17)8-11(18)19/h1-3H,4-8H2,(H,18,19).
What are the key properties of 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid?
2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid has a molecular weight of 345.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 107949001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).