ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate

C12H12F3NO2 — CID 171780616

IUPACethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESC/C=C/c1cc(C(F)(F)F)ncc1C(=O)OCC
InChIInChI=1S/C12H12F3NO2/c1-3-5-8-6-10(12(13,14)15)16-7-9(8)11(17)18-4-2/h3,5-7H,4H2,1-2H3/b5-3+
InChIKeyYNNMGOLQSKLSCL-HWKANZROSA-N
MW259.23 g/mol
LogP3.31
Rot. Bonds3

About ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate

ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 171780616) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID171780616
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESC/C=C/c1cc(C(F)(F)F)ncc1C(=O)OCC
InChIInChI=1S/C12H12F3NO2/c1-3-5-8-6-10(12(13,14)15)16-7-9(8)11(17)18-4-2/h3,5-7H,4H2,1-2H3/b5-3+
InChIKeyYNNMGOLQSKLSCL-HWKANZROSA-N
XLogP3.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 171780616) is ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate is C/C=C/c1cc(C(F)(F)F)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YNNMGOLQSKLSCL-HWKANZROSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-3-5-8-6-10(12(13,14)15)16-7-9(8)11(17)18-4-2/h3,5-7H,4H2,1-2H3/b5-3+.
What are the key properties of ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 259.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 171780616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).