ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

C11H10F3NO2 — CID 58724281

IUPACethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H10F3NO2/c1-2-17-10(16)6-5-9-4-3-8(7-15-9)11(12,13)14/h3-7H,2H2,1H3/b6-5+
InChIKeyIVNZCMUGGDGIPR-AATRIKPKSA-N
MW245.20 g/mol
LogP2.68
Rot. Bonds3

About ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (PubChem CID 58724281) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
PubChem CID58724281
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Nameethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H10F3NO2/c1-2-17-10(16)6-5-9-4-3-8(7-15-9)11(12,13)14/h3-7H,2H2,1H3/b6-5+
InChIKeyIVNZCMUGGDGIPR-AATRIKPKSA-N
XLogP2.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (CID 58724281) is ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is IVNZCMUGGDGIPR-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-2-17-10(16)6-5-9-4-3-8(7-15-9)11(12,13)14/h3-7H,2H2,1H3/b6-5+.
What are the key properties of ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 245.20 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 58724281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).