tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate

C17H20BrFN2O3 — CID 118979179

IUPACtert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)C1
InChIInChI=1S/C17H20BrFN2O3/c1-17(2,3)24-16(22)21-7-6-15(13(19)10-21)23-14-5-4-12(18)8-11(14)9-20/h4-5,8,13,15H,6-7,10H2,1-3H3
InChIKeyIEJAGUREBYUMEC-UHFFFAOYSA-N
MW399.26 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate (PubChem CID 118979179) has the molecular formula C17H20BrFN2O3 and a molecular weight of 399.26 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
PubChem CID118979179
Molecular FormulaC17H20BrFN2O3
Molecular Weight399.26 g/mol
Exact Mass398.06
IUPAC Nametert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)C1
InChIInChI=1S/C17H20BrFN2O3/c1-17(2,3)24-16(22)21-7-6-15(13(19)10-21)23-14-5-4-12(18)8-11(14)9-20/h4-5,8,13,15H,6-7,10H2,1-3H3
InChIKeyIEJAGUREBYUMEC-UHFFFAOYSA-N
XLogP4.05
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate (CID 118979179) is tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)C1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate?
The InChIKey is IEJAGUREBYUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O3/c1-17(2,3)24-16(22)21-7-6-15(13(19)10-21)23-14-5-4-12(18)8-11(14)9-20/h4-5,8,13,15H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate has a molecular weight of 399.26 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118979179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).