(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid

C13H14F3NO3 — CID 115514451

IUPAC(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(OCCCC(F)(F)F)c(/C=C/C(=O)O)n1
InChIInChI=1S/C13H14F3NO3/c1-9-3-5-11(10(17-9)4-6-12(18)19)20-8-2-7-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)/b6-4+
InChIKeyOTDQSHRURKQXQW-GQCTYLIASA-N
MW289.25 g/mol
LogP3.21
Rot. Bonds6

About (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 115514451) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
PubChem CID115514451
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(OCCCC(F)(F)F)c(/C=C/C(=O)O)n1
InChIInChI=1S/C13H14F3NO3/c1-9-3-5-11(10(17-9)4-6-12(18)19)20-8-2-7-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)/b6-4+
InChIKeyOTDQSHRURKQXQW-GQCTYLIASA-N
XLogP3.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid (CID 115514451) is (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid is Cc1ccc(OCCCC(F)(F)F)c(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is OTDQSHRURKQXQW-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-9-3-5-11(10(17-9)4-6-12(18)19)20-8-2-7-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 289.25 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 115514451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).