methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate

C16H21BrFNO2 — CID 166534940

IUPACmethyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)(C)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H21BrFNO2/c1-16(2,13-5-4-12(17)10-14(13)18)19-8-6-11(7-9-19)15(20)21-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyXESOWAHDBYVPEH-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.71
Rot. Bonds3

About methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate

methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate (PubChem CID 166534940) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
PubChem CID166534940
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Namemethyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)(C)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H21BrFNO2/c1-16(2,13-5-4-12(17)10-14(13)18)19-8-6-11(7-9-19)15(20)21-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyXESOWAHDBYVPEH-UHFFFAOYSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate (CID 166534940) is methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C(C)(C)c2ccc(Br)cc2F)CC1.
What is the InChIKey of methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate?
The InChIKey is XESOWAHDBYVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-16(2,13-5-4-12(17)10-14(13)18)19-8-6-11(7-9-19)15(20)21-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate?
methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate has a molecular weight of 358.25 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromo-2-fluorophenyl)propan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 166534940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).