methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C14H9F4NO2 — CID 133089897

IUPACmethyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F4NO2/c1-21-13(20)9-6-11(12(15)19-7-9)8-2-4-10(5-3-8)14(16,17)18/h2-7H,1H3
InChIKeyFAAMYLBTFNOTQQ-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.69
Rot. Bonds2

About methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 133089897) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID133089897
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Namemethyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F4NO2/c1-21-13(20)9-6-11(12(15)19-7-9)8-2-4-10(5-3-8)14(16,17)18/h2-7H,1H3
InChIKeyFAAMYLBTFNOTQQ-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 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 67426657
2-fluoro-5-methoxy-3-[4-(trifluoromethyl)phenyl]pyridine
CID 133089527
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 2-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634404
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 2-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 133089873
N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 87417548
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
methyl 5-(4-methyl-2-pyridinyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 170701258

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 133089897) is methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is COC(=O)c1cnc(F)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is FAAMYLBTFNOTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c1-21-13(20)9-6-11(12(15)19-7-9)8-2-4-10(5-3-8)14(16,17)18/h2-7H,1H3.
What are the key properties of methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-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-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 133089897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).