3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid

C9H8F3NO2 — CID 115008772

IUPAC3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccncc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)7-5-13-4-3-6(7)1-2-8(14)15/h3-5H,1-2H2,(H,14,15)
InChIKeyBPBDKADXLPFEDT-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.12
Rot. Bonds3

About 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid

3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid (PubChem CID 115008772) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid
PubChem CID115008772
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccncc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)7-5-13-4-3-6(7)1-2-8(14)15/h3-5H,1-2H2,(H,14,15)
InChIKeyBPBDKADXLPFEDT-UHFFFAOYSA-N
XLogP2.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid (CID 115008772) is 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid is O=C(O)CCc1ccncc1C(F)(F)F.
What is the InChIKey of 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid?
The InChIKey is BPBDKADXLPFEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)7-5-13-4-3-6(7)1-2-8(14)15/h3-5H,1-2H2,(H,14,15).
What are the key properties of 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid?
3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid has a molecular weight of 219.16 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid is sourced from PubChem (CID 115008772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).