methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate

C9H8BrF3N2O4 — CID 121278921

IUPACmethyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(Br)c(OC)nc1OC(F)(F)F
InChIInChI=1S/C9H8BrF3N2O4/c1-17-6-4(10)3-5(14-8(16)18-2)7(15-6)19-9(11,12)13/h3H,1-2H3,(H,14,16)
InChIKeyLGMGVPOYXIWMKA-UHFFFAOYSA-N
MW345.07 g/mol
LogP2.93
Rot. Bonds3

About methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate

methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 121278921) has the molecular formula C9H8BrF3N2O4 and a molecular weight of 345.07 g/mol. Its IUPAC name is methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID121278921
Molecular FormulaC9H8BrF3N2O4
Molecular Weight345.07 g/mol
Exact Mass343.96
IUPAC Namemethyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(Br)c(OC)nc1OC(F)(F)F
InChIInChI=1S/C9H8BrF3N2O4/c1-17-6-4(10)3-5(14-8(16)18-2)7(15-6)19-9(11,12)13/h3H,1-2H3,(H,14,16)
InChIKeyLGMGVPOYXIWMKA-UHFFFAOYSA-N
XLogP2.93
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.07
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 121278921) is methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate is COC(=O)Nc1cc(Br)c(OC)nc1OC(F)(F)F.
What is the InChIKey of methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is LGMGVPOYXIWMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O4/c1-17-6-4(10)3-5(14-8(16)18-2)7(15-6)19-9(11,12)13/h3H,1-2H3,(H,14,16).
What are the key properties of methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 345.07 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-bromo-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 121278921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).