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

C12H13F3O2 — CID 62738503

IUPAC2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-11(2,10(16)17)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyHYFCGUVKJAVDBU-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.36
Rot. Bonds3

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

2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 62738503) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID62738503
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-11(2,10(16)17)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyHYFCGUVKJAVDBU-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 62738503) is 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is HYFCGUVKJAVDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-11(2,10(16)17)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 62738503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).