ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate

C15H17BrFNO3 — CID 28834341

IUPACethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H17BrFNO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)12-4-3-11(17)9-13(12)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyWXFVHDQRGPLKEU-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.00
Rot. Bonds3

About ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate

ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 28834341) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID28834341
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Nameethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H17BrFNO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)12-4-3-11(17)9-13(12)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyWXFVHDQRGPLKEU-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
(2-bromo-4-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979402
(2-bromo-4-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430549
butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
(2-bromo-4-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81486307

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate (CID 28834341) is ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(F)cc2Br)CC1.
What is the InChIKey of ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is WXFVHDQRGPLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)12-4-3-11(17)9-13(12)16/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate?
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 28834341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).