2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid

C13H15F3O3 — CID 84738899

IUPAC2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid
SMILESCOC(c1cccc(C(C)(C)C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-12(2,11(17)18)9-6-4-5-8(7-9)10(19-3)13(14,15)16/h4-7,10H,1-3H3,(H,17,18)
InChIKeyKSBRAGCBTFTWEQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.30
Rot. Bonds4

About 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid

2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid (PubChem CID 84738899) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid
PubChem CID84738899
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid
SMILESCOC(c1cccc(C(C)(C)C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-12(2,11(17)18)9-6-4-5-8(7-9)10(19-3)13(14,15)16/h4-7,10H,1-3H3,(H,17,18)
InChIKeyKSBRAGCBTFTWEQ-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-methyl-1-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]ethanamine
CID 84737499
2-(3-chlorophenyl)-2-methylpropanoic acid
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1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
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CID 105425731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid (CID 84738899) is 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid is COC(c1cccc(C(C)(C)C(=O)O)c1)C(F)(F)F.
What is the InChIKey of 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid?
The InChIKey is KSBRAGCBTFTWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-12(2,11(17)18)9-6-4-5-8(7-9)10(19-3)13(14,15)16/h4-7,10H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid?
2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 84738899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).