ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate

C12H12F3NO2 — CID 148628577

IUPACethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12F3NO2/c1-3-18-11(17)6-8(2)9-4-5-10(16-7-9)12(13,14)15/h4-7H,3H2,1-2H3/b8-6+
InChIKeyNHRYJXOTBJOFQA-SOFGYWHQSA-N
MW259.23 g/mol
LogP3.07
Rot. Bonds3

About ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate

ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate (PubChem CID 148628577) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
PubChem CID148628577
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12F3NO2/c1-3-18-11(17)6-8(2)9-4-5-10(16-7-9)12(13,14)15/h4-7H,3H2,1-2H3/b8-6+
InChIKeyNHRYJXOTBJOFQA-SOFGYWHQSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one
CID 70838050
methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 170922910
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate (CID 148628577) is ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate is CCOC(=O)/C=C(\C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate?
The InChIKey is NHRYJXOTBJOFQA-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-3-18-11(17)6-8(2)9-4-5-10(16-7-9)12(13,14)15/h4-7H,3H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate?
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate has a molecular weight of 259.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate is sourced from PubChem (CID 148628577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).