3-[3-(trifluoromethyl)phenyl]propanoic acid

C10H9F3O2 — CID 2777683

IUPAC3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyYLTJJMIWCCJIHI-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.72
Rot. Bonds3

About 3-[3-(trifluoromethyl)phenyl]propanoic acid

3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 2777683) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID2777683
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyYLTJJMIWCCJIHI-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 2777683) is 3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is YLTJJMIWCCJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]propanoic acid?
3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 218.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 2777683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).