methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate

C13H12F6N2O2 — CID 1481797

IUPACmethyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(C(F)(F)F)nc1/C=C/N(C)C
InChIInChI=1S/C13H12F6N2O2/c1-21(2)5-4-8-10(11(22)23-3)7(12(14,15)16)6-9(20-8)13(17,18)19/h4-6H,1-3H3/b5-4+
InChIKeySHTYAWAKKHGPJM-SNAWJCMRSA-N
MW342.24 g/mol
LogP3.44
Rot. Bonds3

About methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 1481797) has the molecular formula C13H12F6N2O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate
PubChem CID1481797
Molecular FormulaC13H12F6N2O2
Molecular Weight342.24 g/mol
Exact Mass342.08
IUPAC Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(C(F)(F)F)nc1/C=C/N(C)C
InChIInChI=1S/C13H12F6N2O2/c1-21(2)5-4-8-10(11(22)23-3)7(12(14,15)16)6-9(20-8)13(17,18)19/h4-6H,1-3H3/b5-4+
InChIKeySHTYAWAKKHGPJM-SNAWJCMRSA-N
XLogP3.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate (CID 1481797) is methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)cc(C(F)(F)F)nc1/C=C/N(C)C.
What is the InChIKey of methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is SHTYAWAKKHGPJM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12F6N2O2/c1-21(2)5-4-8-10(11(22)23-3)7(12(14,15)16)6-9(20-8)13(17,18)19/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(dimethylamino)ethenyl]-4,6-bis(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 1481797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).