methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate

C8H6BrF3N2O3 — CID 121278855

IUPACmethyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(Br)nc1OC(F)(F)F
InChIInChI=1S/C8H6BrF3N2O3/c1-16-7(15)13-4-2-3-5(9)14-6(4)17-8(10,11)12/h2-3H,1H3,(H,13,15)
InChIKeyNJHJHILRAKZADG-UHFFFAOYSA-N
MW315.05 g/mol
LogP2.92
Rot. Bonds2

About methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate

methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 121278855) has the molecular formula C8H6BrF3N2O3 and a molecular weight of 315.05 g/mol. Its IUPAC name is methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID121278855
Molecular FormulaC8H6BrF3N2O3
Molecular Weight315.05 g/mol
Exact Mass313.95
IUPAC Namemethyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(Br)nc1OC(F)(F)F
InChIInChI=1S/C8H6BrF3N2O3/c1-16-7(15)13-4-2-3-5(9)14-6(4)17-8(10,11)12/h2-3H,1H3,(H,13,15)
InChIKeyNJHJHILRAKZADG-UHFFFAOYSA-N
XLogP2.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.05
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 121278855) is methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate is COC(=O)Nc1ccc(Br)nc1OC(F)(F)F.
What is the InChIKey of methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is NJHJHILRAKZADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O3/c1-16-7(15)13-4-2-3-5(9)14-6(4)17-8(10,11)12/h2-3H,1H3,(H,13,15).
What are the key properties of methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 315.05 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-bromo-2-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 121278855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).