methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate

C15H19BrFNO2 — CID 166534904

IUPACmethyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(C)cc(Br)cc2F)CC1
InChIInChI=1S/C15H19BrFNO2/c1-10-7-12(16)8-14(17)13(10)9-18-5-3-11(4-6-18)15(19)20-2/h7-8,11H,3-6,9H2,1-2H3
InChIKeyVZLHHKCATVPKNY-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.28
Rot. Bonds3

About methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate

methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 166534904) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate
PubChem CID166534904
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Namemethyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(C)cc(Br)cc2F)CC1
InChIInChI=1S/C15H19BrFNO2/c1-10-7-12(16)8-14(17)13(10)9-18-5-3-11(4-6-18)15(19)20-2/h7-8,11H,3-6,9H2,1-2H3
InChIKeyVZLHHKCATVPKNY-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 764039
Methyl 1-(4-bromo-2-fluorobenzyl)piperidine-4-carboxylate
CID 60645221
Ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate
CID 129239310
methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134329211
ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155143474
methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate
CID 166534618
Methyl 1-(4-bromo-3-fluorobenzyl)piperidine-4-carboxylate
CID 166534679
Methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
CID 166534940
Ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate
CID 177194813
1-[(5-Bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3332790
Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6939648
1-[(3-Bromo-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 43441403

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate (CID 166534904) is methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2c(C)cc(Br)cc2F)CC1.
What is the InChIKey of methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is VZLHHKCATVPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-10-7-12(16)8-14(17)13(10)9-18-5-3-11(4-6-18)15(19)20-2/h7-8,11H,3-6,9H2,1-2H3.
What are the key properties of methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-2-fluoro-6-methylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166534904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).