4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid

C11H10F3NO2 — CID 123781895

IUPAC4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid
SMILESCc1cc(C=C(CC(F)(F)F)C(=O)O)ccn1
InChIInChI=1S/C11H10F3NO2/c1-7-4-8(2-3-15-7)5-9(10(16)17)6-11(12,13)14/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRIUQWUMIXDDWDG-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.81
Rot. Bonds3

About 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid

4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid (PubChem CID 123781895) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid
PubChem CID123781895
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid
SMILESCc1cc(C=C(CC(F)(F)F)C(=O)O)ccn1
InChIInChI=1S/C11H10F3NO2/c1-7-4-8(2-3-15-7)5-9(10(16)17)6-11(12,13)14/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRIUQWUMIXDDWDG-UHFFFAOYSA-N
XLogP2.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid (CID 123781895) is 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid is Cc1cc(C=C(CC(F)(F)F)C(=O)O)ccn1.
What is the InChIKey of 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid?
The InChIKey is RIUQWUMIXDDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-7-4-8(2-3-15-7)5-9(10(16)17)6-11(12,13)14/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid?
4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid has a molecular weight of 245.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid is sourced from PubChem (CID 123781895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).