methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate

C14H10F3NO2 — CID 50976423

IUPACmethyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H10F3NO2/c1-20-13(19)10-5-2-4-9(8-10)11-6-3-7-12(18-11)14(15,16)17/h2-8H,1H3
InChIKeyMCTRAALDSMDXNF-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.55
Rot. Bonds2

About methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate

methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate (PubChem CID 50976423) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate
PubChem CID50976423
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Namemethyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H10F3NO2/c1-20-13(19)10-5-2-4-9(8-10)11-6-3-7-12(18-11)14(15,16)17/h2-8H,1H3
InChIKeyMCTRAALDSMDXNF-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate (CID 50976423) is methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate?
The InChIKey is MCTRAALDSMDXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c1-20-13(19)10-5-2-4-9(8-10)11-6-3-7-12(18-11)14(15,16)17/h2-8H,1H3.
What are the key properties of methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate?
methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate has a molecular weight of 281.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(trifluoromethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 50976423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).