tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate

C11H13BrF2N2O3 — CID 170616522

IUPACtert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)cn(C(F)F)c1=O
InChIInChI=1S/C11H13BrF2N2O3/c1-11(2,3)19-10(18)15-7-4-6(12)5-16(8(7)17)9(13)14/h4-5,9H,1-3H3,(H,15,18)
InChIKeyISXSYJGTWBAOOB-UHFFFAOYSA-N
MW339.14 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate (PubChem CID 170616522) has the molecular formula C11H13BrF2N2O3 and a molecular weight of 339.14 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate
PubChem CID170616522
Molecular FormulaC11H13BrF2N2O3
Molecular Weight339.14 g/mol
Exact Mass338.01
IUPAC Nametert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)cn(C(F)F)c1=O
InChIInChI=1S/C11H13BrF2N2O3/c1-11(2,3)19-10(18)15-7-4-6(12)5-16(8(7)17)9(13)14/h4-5,9H,1-3H3,(H,15,18)
InChIKeyISXSYJGTWBAOOB-UHFFFAOYSA-N
XLogP3.35
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate (CID 170616522) is tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Br)cn(C(F)F)c1=O.
What is the InChIKey of tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate?
The InChIKey is ISXSYJGTWBAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O3/c1-11(2,3)19-10(18)15-7-4-6(12)5-16(8(7)17)9(13)14/h4-5,9H,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate?
tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate has a molecular weight of 339.14 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-1-(difluoromethyl)-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 170616522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).