methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C14H11F3N2O2 — CID 527328

IUPACmethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c1-21-13(20)11-6-3-7-18-12(11)19-10-5-2-4-9(8-10)14(15,16)17/h2-8H,1H3,(H,18,19)
InChIKeyGDDOBIMJBJFCTR-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.63
Rot. Bonds3

About methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 527328) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID527328
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c1-21-13(20)11-6-3-7-18-12(11)19-10-5-2-4-9(8-10)14(15,16)17/h2-8H,1H3,(H,18,19)
InChIKeyGDDOBIMJBJFCTR-UHFFFAOYSA-N
XLogP3.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 527328) is methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is GDDOBIMJBJFCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-21-13(20)11-6-3-7-18-12(11)19-10-5-2-4-9(8-10)14(15,16)17/h2-8H,1H3,(H,18,19).
What are the key properties of methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 527328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).