methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate

C9H6BrF4NO3 — CID 134679388

IUPACmethyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CBr)c(F)c1OC(F)(F)F
InChIInChI=1S/C9H6BrF4NO3/c1-17-8(16)4-3-15-5(2-10)6(11)7(4)18-9(12,13)14/h3H,2H2,1H3
InChIKeyDAXVAKFKRRHSKB-UHFFFAOYSA-N
MW332.05 g/mol
LogP2.80
Rot. Bonds3

About methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate

methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134679388) has the molecular formula C9H6BrF4NO3 and a molecular weight of 332.05 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134679388
Molecular FormulaC9H6BrF4NO3
Molecular Weight332.05 g/mol
Exact Mass330.95
IUPAC Namemethyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CBr)c(F)c1OC(F)(F)F
InChIInChI=1S/C9H6BrF4NO3/c1-17-8(16)4-3-15-5(2-10)6(11)7(4)18-9(12,13)14/h3H,2H2,1H3
InChIKeyDAXVAKFKRRHSKB-UHFFFAOYSA-N
XLogP2.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.05
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667015
methyl 5-methoxy-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668443
6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118832738
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
methyl 6-methoxy-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134663841
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332
2-(bromomethyl)-4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134670134
ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663020
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
methyl 5-(bromomethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679850
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134679388) is methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1cnc(CBr)c(F)c1OC(F)(F)F.
What is the InChIKey of methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is DAXVAKFKRRHSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4NO3/c1-17-8(16)4-3-15-5(2-10)6(11)7(4)18-9(12,13)14/h3H,2H2,1H3.
What are the key properties of methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 332.05 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134679388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).