2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid

C13H15F3O2 — CID 55106534

IUPAC2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
SMILESCCC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3O2/c1-3-12(2,11(17)18)8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyAVWXAGDXFRDBJP-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.75
Rot. Bonds4

About 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid

2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid (PubChem CID 55106534) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
PubChem CID55106534
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
SMILESCCC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3O2/c1-3-12(2,11(17)18)8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyAVWXAGDXFRDBJP-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
CID 167352354
2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 142389020
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
CID 67215910
2-cyclopropyl-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83154745
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
2-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 62724100
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 173297949
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid (CID 55106534) is 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid is CCC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid?
The InChIKey is AVWXAGDXFRDBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-12(2,11(17)18)8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid?
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 55106534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).