2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid

C12H13F3O2 — CID 84728614

IUPAC2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1C(F)C(F)F
InChIInChI=1S/C12H13F3O2/c1-12(2,11(16)17)8-6-4-3-5-7(8)9(13)10(14)15/h3-6,9-10H,1-2H3,(H,16,17)
InChIKeyAOSGVAWGTCRUJG-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.32
Rot. Bonds4

About 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid

2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid (PubChem CID 84728614) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid
PubChem CID84728614
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1C(F)C(F)F
InChIInChI=1S/C12H13F3O2/c1-12(2,11(16)17)8-6-4-3-5-7(8)9(13)10(14)15/h3-6,9-10H,1-2H3,(H,16,17)
InChIKeyAOSGVAWGTCRUJG-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid (CID 84728614) is 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccccc1C(F)C(F)F.
What is the InChIKey of 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
The InChIKey is AOSGVAWGTCRUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-12(2,11(16)17)8-6-4-3-5-7(8)9(13)10(14)15/h3-6,9-10H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 84728614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).