2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid

C13H12F6O2 — CID 15588665

IUPAC2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H12F6O2/c1-7(11(20)21)9-4-2-8(3-5-9)6-10(12(14,15)16)13(17,18)19/h2-5,7,10H,6H2,1H3,(H,20,21)
InChIKeyWXLPSDJBLDMLPG-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.16
Rot. Bonds4

About 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid

2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid (PubChem CID 15588665) has the molecular formula C13H12F6O2 and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid
PubChem CID15588665
Molecular FormulaC13H12F6O2
Molecular Weight314.23 g/mol
Exact Mass314.07
IUPAC Name2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H12F6O2/c1-7(11(20)21)9-4-2-8(3-5-9)6-10(12(14,15)16)13(17,18)19/h2-5,7,10H,6H2,1H3,(H,20,21)
InChIKeyWXLPSDJBLDMLPG-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
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(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
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2-(4-propylphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid (CID 15588665) is 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid?
The InChIKey is WXLPSDJBLDMLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O2/c1-7(11(20)21)9-4-2-8(3-5-9)6-10(12(14,15)16)13(17,18)19/h2-5,7,10H,6H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid?
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid has a molecular weight of 314.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid is sourced from PubChem (CID 15588665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).