tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate

C20H28BrF2NO3 — CID 170313007

IUPACtert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate
SMILESCc1c(Br)cccc1OCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrF2NO3/c1-14-16(21)6-5-7-17(14)26-13-10-20(22,23)15-8-11-24(12-9-15)18(25)27-19(2,3)4/h5-7,15H,8-13H2,1-4H3
InChIKeyVWVSCOLEYFRHNQ-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate

tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate (PubChem CID 170313007) has the molecular formula C20H28BrF2NO3 and a molecular weight of 448.35 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate
PubChem CID170313007
Molecular FormulaC20H28BrF2NO3
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Nametert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate
SMILESCc1c(Br)cccc1OCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrF2NO3/c1-14-16(21)6-5-7-17(14)26-13-10-20(22,23)15-8-11-24(12-9-15)18(25)27-19(2,3)4/h5-7,15H,8-13H2,1-4H3
InChIKeyVWVSCOLEYFRHNQ-UHFFFAOYSA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate (CID 170313007) is tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate is Cc1c(Br)cccc1OCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate?
The InChIKey is VWVSCOLEYFRHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF2NO3/c1-14-16(21)6-5-7-17(14)26-13-10-20(22,23)15-8-11-24(12-9-15)18(25)27-19(2,3)4/h5-7,15H,8-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate has a molecular weight of 448.35 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidine-1-carboxylate is sourced from PubChem (CID 170313007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).