3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid

C13H15F3O2 — CID 90031724

IUPAC3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-11(2,3)12(10(17)18,13(14,15)16)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,17,18)
InChIKeyBSQUHSNRJIERBM-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.62
Rot. Bonds2

About 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid

3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid (PubChem CID 90031724) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid
PubChem CID90031724
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-11(2,3)12(10(17)18,13(14,15)16)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,17,18)
InChIKeyBSQUHSNRJIERBM-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
2,2-difluoro-2-phenylacetic acid;silver
CID 87172236
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
4,4,4-trifluoro-2-methyl-2-phenylbutanoic acid
CID 146082222
ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 174398683
2-(dimethylamino)-2-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 68774111

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid (CID 90031724) is 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid is CC(C)(C)C(C(=O)O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid?
The InChIKey is BSQUHSNRJIERBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-11(2,3)12(10(17)18,13(14,15)16)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid?
3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 90031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).