ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate

C15H19BrFNO2 — CID 764039

IUPACethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyKBOVACOHXFRPHM-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.36
Rot. Bonds4

About ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate

ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 764039) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID764039
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyKBOVACOHXFRPHM-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate
CID 3700159
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
Methyl 1-benzylpiperidine-4-carboxylate
CID 11436222
Cambridge id 5420833
CID 782384
Ethyl 1-(2-fluorobenzyl)piperidine-4-carboxylate
CID 763824
Ethyl 1-(3-fluorobenzyl)piperidine-4-carboxylate
CID 765296
Methyl 1-[(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 18933362
Ethyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 58415312
Methyl 1-(4-bromo-2-fluorobenzyl)piperidine-4-carboxylate
CID 60645221

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate (CID 764039) is ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is KBOVACOHXFRPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 764039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).