methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C14H9F4NO2 — CID 133089907

IUPACmethyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(F)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F4NO2/c1-21-13(20)12-10(5-6-11(15)19-12)8-3-2-4-9(7-8)14(16,17)18/h2-7H,1H3
InChIKeyWUCBNOCNJLEJJH-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.69
Rot. Bonds2

About methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate

methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 133089907) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID133089907
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Namemethyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(F)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F4NO2/c1-21-13(20)12-10(5-6-11(15)19-12)8-3-2-4-9(7-8)14(16,17)18/h2-7H,1H3
InChIKeyWUCBNOCNJLEJJH-UHFFFAOYSA-N
XLogP3.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.69
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

methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl 6-fluoro-3-pyridin-3-ylpyridine-2-carboxylate
CID 46317611
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 133089907) is methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is COC(=O)c1nc(F)ccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is WUCBNOCNJLEJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c1-21-13(20)12-10(5-6-11(15)19-12)8-3-2-4-9(7-8)14(16,17)18/h2-7H,1H3.
What are the key properties of methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 299.22 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 133089907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).