methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate

C14H10F3NO3 — CID 46317670

IUPACmethyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2)cc1OC(F)(F)F
InChIInChI=1S/C14H10F3NO3/c1-20-13(19)11-3-2-10(9-4-6-18-7-5-9)8-12(11)21-14(15,16)17/h2-8H,1H3
InChIKeyLARNRJAWKWAOCC-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.43
Rot. Bonds3

About methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate

methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate (PubChem CID 46317670) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
PubChem CID46317670
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Namemethyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2)cc1OC(F)(F)F
InChIInChI=1S/C14H10F3NO3/c1-20-13(19)11-3-2-10(9-4-6-18-7-5-9)8-12(11)21-14(15,16)17/h2-8H,1H3
InChIKeyLARNRJAWKWAOCC-UHFFFAOYSA-N
XLogP3.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dipyridin-4-ylbenzoate
CID 46317525
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
CID 71192054
[4-methoxy-2-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 118801497
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine
CID 158192598
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate (CID 46317670) is methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate is COC(=O)c1ccc(-c2ccncc2)cc1OC(F)(F)F.
What is the InChIKey of methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate?
The InChIKey is LARNRJAWKWAOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c1-20-13(19)11-3-2-10(9-4-6-18-7-5-9)8-12(11)21-14(15,16)17/h2-8H,1H3.
What are the key properties of methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate?
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate has a molecular weight of 297.23 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 46317670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).