methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate

C14H16BrF2NO2 — CID 106268339

IUPACmethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H16BrF2NO2/c1-20-14(19)9-4-6-18(7-5-9)8-10-12(16)3-2-11(15)13(10)17/h2-3,9H,4-8H2,1H3
InChIKeyQPPLYNANDMFPOF-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.11
Rot. Bonds3

About methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate

methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 106268339) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID106268339
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC Namemethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H16BrF2NO2/c1-20-14(19)9-4-6-18(7-5-9)8-10-12(16)3-2-11(15)13(10)17/h2-3,9H,4-8H2,1H3
InChIKeyQPPLYNANDMFPOF-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 106270378
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 106264865
methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 106270339
methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
CID 106270408

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate (CID 106268339) is methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is QPPLYNANDMFPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c1-20-14(19)9-4-6-18(7-5-9)8-10-12(16)3-2-11(15)13(10)17/h2-3,9H,4-8H2,1H3.
What are the key properties of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 348.19 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 106268339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).