methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate

C8H5BrF3NO3 — CID 171028986

IUPACmethyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c1-15-7(14)4-2-3-5(9)13-6(4)16-8(10,11)12/h2-3H,1H3
InChIKeyZMHDSNOOCIWMMX-UHFFFAOYSA-N
MW300.03 g/mol
LogP2.53
Rot. Bonds2

About methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate

methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 171028986) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID171028986
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Namemethyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c1-15-7(14)4-2-3-5(9)13-6(4)16-8(10,11)12/h2-3H,1H3
InChIKeyZMHDSNOOCIWMMX-UHFFFAOYSA-N
XLogP2.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.03
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(difluoromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134679196
methyl 6-bromo-2-tert-butylpyridine-3-carboxylate
CID 126628889
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
methyl 6-bromo-2-formylpyridine-3-carboxylate
CID 112757160
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676098
methyl 5-iodo-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660175
methyl 6-iodo-5-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665753
methyl 5-iodo-6-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664730
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
6-bromo-2-methoxy-3-(trifluoromethoxy)pyridine
CID 130089390
methyl 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 171028986) is methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1OC(F)(F)F.
What is the InChIKey of methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is ZMHDSNOOCIWMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c1-15-7(14)4-2-3-5(9)13-6(4)16-8(10,11)12/h2-3H,1H3.
What are the key properties of methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 300.03 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 171028986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).