2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid

C12H11F3O3 — CID 164827507

IUPAC2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
SMILESCC(C)C(=O)c1cccc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H11F3O3/c1-6(2)10(16)7-4-3-5-8(12(13,14)15)9(7)11(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeySZHRAVCSLDDTBR-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.24
Rot. Bonds3

About 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid

2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid (PubChem CID 164827507) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
PubChem CID164827507
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
SMILESCC(C)C(=O)c1cccc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H11F3O3/c1-6(2)10(16)7-4-3-5-8(12(13,14)15)9(7)11(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeySZHRAVCSLDDTBR-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
CID 159936045
2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
CID 44784805
3-(2-hydroxypropanoyl)phthalic acid
CID 122441279
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
CID 119002701
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
2,6-bis(trifluoromethyl)benzoate
CID 6927052
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 150297049

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid (CID 164827507) is 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid is CC(C)C(=O)c1cccc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid?
The InChIKey is SZHRAVCSLDDTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-6(2)10(16)7-4-3-5-8(12(13,14)15)9(7)11(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid?
2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid has a molecular weight of 260.21 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164827507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).