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

C14H17BrFNO2 — CID 166534679

IUPACmethyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C14H17BrFNO2/c1-19-14(18)11-4-6-17(7-5-11)9-10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyMCAQCHKZMSTBGU-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.97
Rot. Bonds3

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

methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 166534679) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID166534679
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Namemethyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C14H17BrFNO2/c1-19-14(18)11-4-6-17(7-5-11)9-10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyMCAQCHKZMSTBGU-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Methyl 1-[(4-bromophenyl)acetyl]piperidine-4-carboxylate
CID 747387
Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 764039
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Methyl 1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 1475086
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
Methyl 1-benzylpiperidine-4-carboxylate
CID 11436222
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
1-(4-Bromo-2-fluorobenzyl)piperidin-4-one
CID 43385172

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate (CID 166534679) is methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is MCAQCHKZMSTBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-19-14(18)11-4-6-17(7-5-11)9-10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(4-bromo-3-fluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 2.97, 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-3-fluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166534679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).