[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate

C15H12F3NO2S — CID 3545378

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO2S/c1-22-13-12(6-3-7-19-13)14(20)21-9-10-4-2-5-11(8-10)15(16,17)18/h2-8H,9H2,1H3
InChIKeyFTKLTBBCORIHRY-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.18
Rot. Bonds4

About [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate

[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 3545378) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID3545378
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO2S/c1-22-13-12(6-3-7-19-13)14(20)21-9-10-4-2-5-11(8-10)15(16,17)18/h2-8H,9H2,1H3
InChIKeyFTKLTBBCORIHRY-UHFFFAOYSA-N
XLogP4.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate
CID 166189729
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2367425
[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 75496743
[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510899
(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 86806491
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764978
[3-(trifluoromethyl)phenyl]methyl 2-(1H-pyrazol-5-yl)acetate
CID 75455906
[3-(trifluoromethyl)phenyl]methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392165
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 4781705
(3-methylquinoxalin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 18079281

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate (CID 3545378) is [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is FTKLTBBCORIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-22-13-12(6-3-7-19-13)14(20)21-9-10-4-2-5-11(8-10)15(16,17)18/h2-8H,9H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 327.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3545378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).