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

C18H21BrF2N2O4 — CID 163788256

IUPACtert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate
SMILESCOc1ccc(Br)c(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(24)23-8-7-14(18(20,21)10-23)26-15-11(9-22)12(19)5-6-13(15)25-4/h5-6,14H,7-8,10H2,1-4H3
InChIKeyWRLDGBJSJPCGTF-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.35
Rot. Bonds3

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

tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 163788256) has the molecular formula C18H21BrF2N2O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate
PubChem CID163788256
Molecular FormulaC18H21BrF2N2O4
Molecular Weight447.28 g/mol
Exact Mass446.07
IUPAC Nametert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate
SMILESCOc1ccc(Br)c(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(24)23-8-7-14(18(20,21)10-23)26-15-11(9-22)12(19)5-6-13(15)25-4/h5-6,14H,7-8,10H2,1-4H3
InChIKeyWRLDGBJSJPCGTF-UHFFFAOYSA-N
XLogP4.35
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
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-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate (CID 163788256) is tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate is COc1ccc(Br)c(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is WRLDGBJSJPCGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(24)23-8-7-14(18(20,21)10-23)26-15-11(9-22)12(19)5-6-13(15)25-4/h5-6,14H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(3-bromo-2-cyano-6-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 447.28 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 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-methoxyphenoxy)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 163788256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).