4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid

C10H10F3NO3 — CID 114938498

IUPAC4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H10F3NO3/c1-17-8-3-2-6(5-14-8)7(4-9(15)16)10(11,12)13/h2-3,5,7H,4H2,1H3,(H,15,16)
InChIKeyPWDIWFUVXITEIJ-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.21
Rot. Bonds4

About 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid

4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid (PubChem CID 114938498) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
PubChem CID114938498
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H10F3NO3/c1-17-8-3-2-6(5-14-8)7(4-9(15)16)10(11,12)13/h2-3,5,7H,4H2,1H3,(H,15,16)
InChIKeyPWDIWFUVXITEIJ-UHFFFAOYSA-N
XLogP2.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid (CID 114938498) is 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid is COc1ccc(C(CC(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid?
The InChIKey is PWDIWFUVXITEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-17-8-3-2-6(5-14-8)7(4-9(15)16)10(11,12)13/h2-3,5,7H,4H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid?
4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid has a molecular weight of 249.19 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid is sourced from PubChem (CID 114938498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).