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

C15H19BrFNO2 — CID 61036679

IUPACethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-14(17)13(16)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyASHMGJJSJXUMQJ-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.36
Rot. Bonds4

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

ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 61036679) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID61036679
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-14(17)13(16)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyASHMGJJSJXUMQJ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate (CID 61036679) is ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ASHMGJJSJXUMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-14(17)13(16)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3.
What are the key properties of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-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-3-carboxylate is sourced from PubChem (CID 61036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).