tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate

C16H21BrFNO3 — CID 24902449

IUPACtert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMKILXTQVUSIKIX-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate (PubChem CID 24902449) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate
PubChem CID24902449
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMKILXTQVUSIKIX-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate (CID 24902449) is tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate?
The InChIKey is MKILXTQVUSIKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 24902449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).