tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate

C17H19BrF2N2O4 — CID 146510152

IUPACtert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(O)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C17H19BrF2N2O4/c1-16(2,3)26-15(24)22-7-6-13(17(19,20)9-22)25-14-10(8-21)11(18)4-5-12(14)23/h4-5,13,23H,6-7,9H2,1-3H3
InChIKeyWERFEDCXAPOEIQ-UHFFFAOYSA-N
MW433.25 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 146510152) has the molecular formula C17H19BrF2N2O4 and a molecular weight of 433.25 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate
PubChem CID146510152
Molecular FormulaC17H19BrF2N2O4
Molecular Weight433.25 g/mol
Exact Mass432.05
IUPAC Nametert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(O)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C17H19BrF2N2O4/c1-16(2,3)26-15(24)22-7-6-13(17(19,20)9-22)25-14-10(8-21)11(18)4-5-12(14)23/h4-5,13,23H,6-7,9H2,1-3H3
InChIKeyWERFEDCXAPOEIQ-UHFFFAOYSA-N
XLogP4.05
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate (CID 146510152) is tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2c(O)ccc(Br)c2C#N)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is WERFEDCXAPOEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N2O4/c1-16(2,3)26-15(24)22-7-6-13(17(19,20)9-22)25-14-10(8-21)11(18)4-5-12(14)23/h4-5,13,23H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 433.25 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 146510152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).