3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid

C12H13F3O2 — CID 80503639

IUPAC3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-11(2,7-10(16)17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyLUDBHUQOYVJYGW-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.46
Rot. Bonds3

About 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid

3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 80503639) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID80503639
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-11(2,7-10(16)17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyLUDBHUQOYVJYGW-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Benzenepropanoic acid
CID 107
Felbinac
CID 3332
Flurbiprofen
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4-Phenylbutyric Acid
CID 4775
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Esflurbiprofen
CID 72099
Ibufenac
CID 15250
Tarenflurbil
CID 92337
Ibuprofen, (-)-
CID 114864
Benzenepentanoic acid
CID 16757

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid (CID 80503639) is 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid is CC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is LUDBHUQOYVJYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-11(2,7-10(16)17)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 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid?
3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 80503639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).