(Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid

C12H12F3NO3 — CID 81319392

IUPAC(Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESCC/C(=C/Cn1c(C(F)(F)F)cccc1=O)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-8(11(18)19)6-7-16-9(12(13,14)15)4-3-5-10(16)17/h3-6H,2,7H2,1H3,(H,18,19)/b8-6-
InChIKeyKZIVGMUPHSFHTI-VURMDHGXSA-N
MW275.23 g/mol
LogP2.29
Rot. Bonds4

About (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid

(Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (PubChem CID 81319392) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
PubChem CID81319392
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESCC/C(=C/Cn1c(C(F)(F)F)cccc1=O)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-8(11(18)19)6-7-16-9(12(13,14)15)4-3-5-10(16)17/h3-6H,2,7H2,1H3,(H,18,19)/b8-6-
InChIKeyKZIVGMUPHSFHTI-VURMDHGXSA-N
XLogP2.29
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (CID 81319392) is (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is CC/C(=C/Cn1c(C(F)(F)F)cccc1=O)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The InChIKey is KZIVGMUPHSFHTI-VURMDHGXSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-8(11(18)19)6-7-16-9(12(13,14)15)4-3-5-10(16)17/h3-6H,2,7H2,1H3,(H,18,19)/b8-6-.
What are the key properties of (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
(Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 81319392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).