methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate

C15H19BrFNO2 — CID 61362023

IUPACmethyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-20-15(19)9-12-4-2-3-7-18(12)10-11-5-6-14(17)13(16)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyOWTAUCWYBHXSES-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate

methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate (PubChem CID 61362023) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate
PubChem CID61362023
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Namemethyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-20-15(19)9-12-4-2-3-7-18(12)10-11-5-6-14(17)13(16)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyOWTAUCWYBHXSES-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate 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 methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate (CID 61362023) is methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1Cc1ccc(F)c(Br)c1.
What is the InChIKey of methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate?
The InChIKey is OWTAUCWYBHXSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-20-15(19)9-12-4-2-3-7-18(12)10-11-5-6-14(17)13(16)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3.
What are the key properties of methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate?
methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate has a molecular weight of 344.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 61362023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).