butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate

C16H20ClFN2O3 — CID 108570281

IUPACbutyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-2-3-11-23-16(22)20-9-7-19(8-10-20)15(21)14-12(17)5-4-6-13(14)18/h4-6H,2-3,7-11H2,1H3
InChIKeyPTJBITRIURAPKV-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.17
Rot. Bonds4

About butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate

butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate (PubChem CID 108570281) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
PubChem CID108570281
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Namebutyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-2-3-11-23-16(22)20-9-7-19(8-10-20)15(21)14-12(17)5-4-6-13(14)18/h4-6H,2-3,7-11H2,1H3
InChIKeyPTJBITRIURAPKV-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570283
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
4-(2-chloro-6-fluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110365561
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
butyl aziridine-1-carboxylate
CID 12641
(2-chloro-6-fluorophenyl)-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 113075915
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]propanamide
CID 110821572
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate (CID 108570281) is butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
The InChIKey is PTJBITRIURAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-2-3-11-23-16(22)20-9-7-19(8-10-20)15(21)14-12(17)5-4-6-13(14)18/h4-6H,2-3,7-11H2,1H3.
What are the key properties of butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108570281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).