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

C13H14ClFN2O3 — CID 81454330

IUPAC2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cccc(F)c2Cl)CC1
InChIInChI=1S/C13H14ClFN2O3/c14-12-9(2-1-3-10(12)15)13(20)17-6-4-16(5-7-17)8-11(18)19/h1-3H,4-8H2,(H,18,19)
InChIKeyIKYXASCJTRKQOP-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.32
Rot. Bonds3

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

2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid (PubChem CID 81454330) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
PubChem CID81454330
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cccc(F)c2Cl)CC1
InChIInChI=1S/C13H14ClFN2O3/c14-12-9(2-1-3-10(12)15)13(20)17-6-4-16(5-7-17)8-11(18)19/h1-3H,4-8H2,(H,18,19)
InChIKeyIKYXASCJTRKQOP-UHFFFAOYSA-N
XLogP1.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825146
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 107949001
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81454562
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
2-[4-(2-fluoro-6-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 65434176
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(2-chloro-3-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 81461895
2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 114036479
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid (CID 81454330) is 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)c2cccc(F)c2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid?
The InChIKey is IKYXASCJTRKQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-12-9(2-1-3-10(12)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-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid?
2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid has a molecular weight of 300.72 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 81454330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).