methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate

C8H5F4NO2 — CID 118704463

IUPACmethyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1F
InChIInChI=1S/C8H5F4NO2/c1-15-7(14)5-2-4(8(10,11)12)3-13-6(5)9/h2-3H,1H3
InChIKeyVMNWBVWKZVTOBP-UHFFFAOYSA-N
MW223.12 g/mol
LogP2.03
Rot. Bonds1

About methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 118704463) has the molecular formula C8H5F4NO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID118704463
Molecular FormulaC8H5F4NO2
Molecular Weight223.12 g/mol
Exact Mass223.03
IUPAC Namemethyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1F
InChIInChI=1S/C8H5F4NO2/c1-15-7(14)5-2-4(8(10,11)12)3-13-6(5)9/h2-3H,1H3
InChIKeyVMNWBVWKZVTOBP-UHFFFAOYSA-N
XLogP2.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
methyl 2-fluoro-5-iodopyridine-3-carboxylate
CID 130882926
methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134633979
methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628
methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 46311089
methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 146526064
methyl 2-(4-methoxy-N-methylanilino)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 122505030
1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53423580
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 133089897
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
methyl 2-fluoro-5-pyrrolidin-1-ylpyridine-3-carboxylate
CID 171084326

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate (CID 118704463) is methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1F.
What is the InChIKey of methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is VMNWBVWKZVTOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2/c1-15-7(14)5-2-4(8(10,11)12)3-13-6(5)9/h2-3H,1H3.
What are the key properties of methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 223.12 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 118704463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).