4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid

C16H14F3NO2 — CID 68842446

IUPAC4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid
SMILESO=C(O)CCCc1cc(C(F)(F)F)cnc1-c1ccccc1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-9-12(7-4-8-14(21)22)15(20-10-13)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,21,22)
InChIKeyQYAULFVEFJSSAL-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.17
Rot. Bonds5

About 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid

4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid (PubChem CID 68842446) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid
PubChem CID68842446
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid
SMILESO=C(O)CCCc1cc(C(F)(F)F)cnc1-c1ccccc1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-9-12(7-4-8-14(21)22)15(20-10-13)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,21,22)
InChIKeyQYAULFVEFJSSAL-UHFFFAOYSA-N
XLogP4.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid (CID 68842446) is 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid is O=C(O)CCCc1cc(C(F)(F)F)cnc1-c1ccccc1.
What is the InChIKey of 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid?
The InChIKey is QYAULFVEFJSSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)13-9-12(7-4-8-14(21)22)15(20-10-13)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,21,22).
What are the key properties of 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid?
4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid has a molecular weight of 309.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]butanoic acid is sourced from PubChem (CID 68842446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).