methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate

C16H13F3N2O2 — CID 155670841

IUPACmethyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C=C/c2ccc(C(F)(F)F)c(N)c2)c1
InChIInChI=1S/C16H13F3N2O2/c1-23-15(22)12-6-11(8-21-9-12)3-2-10-4-5-13(14(20)7-10)16(17,18)19/h2-9H,20H2,1H3/b3-2+
InChIKeySRXUYAVJUIQVTP-NSCUHMNNSA-N
MW322.29 g/mol
LogP3.64
Rot. Bonds3

About methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate

methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate (PubChem CID 155670841) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
PubChem CID155670841
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Namemethyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C=C/c2ccc(C(F)(F)F)c(N)c2)c1
InChIInChI=1S/C16H13F3N2O2/c1-23-15(22)12-6-11(8-21-9-12)3-2-10-4-5-13(14(20)7-10)16(17,18)19/h2-9H,20H2,1H3/b3-2+
InChIKeySRXUYAVJUIQVTP-NSCUHMNNSA-N
XLogP3.64
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate (CID 155670841) is methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate is COC(=O)c1cncc(/C=C/c2ccc(C(F)(F)F)c(N)c2)c1.
What is the InChIKey of methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The InChIKey is SRXUYAVJUIQVTP-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-23-15(22)12-6-11(8-21-9-12)3-2-10-4-5-13(14(20)7-10)16(17,18)19/h2-9H,20H2,1H3/b3-2+.
What are the key properties of methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate has a molecular weight of 322.29 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 155670841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).