[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate

C16H22BrFN2O2 — CID 170167231

IUPAC[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)19-15(21)22-12-6-8-20(9-7-12)14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3,(H,19,21)
InChIKeyCJOVXDFOPHCMOO-UHFFFAOYSA-N
MW373.27 g/mol
LogP4.08
Rot. Bonds2

About [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate

[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 170167231) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate
PubChem CID170167231
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Name[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)19-15(21)22-12-6-8-20(9-7-12)14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3,(H,19,21)
InChIKeyCJOVXDFOPHCMOO-UHFFFAOYSA-N
XLogP4.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate (CID 170167231) is [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(c2ccc(Br)cc2F)CC1.
What is the InChIKey of [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is CJOVXDFOPHCMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c1-16(2,3)19-15(21)22-12-6-8-20(9-7-12)14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3,(H,19,21).
What are the key properties of [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate?
[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 373.27 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 170167231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).