2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid

C11H9F3O5 — CID 82667545

IUPAC2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
SMILESCOc1c(C(=O)O)c(C)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H9F3O5/c1-4-3-5(11(12,13)14)7(10(17)18)8(19-2)6(4)9(15)16/h3H,1-2H3,(H,15,16)(H,17,18)
InChIKeyJNXGUTFRETVEHC-UHFFFAOYSA-N
MW278.18 g/mol
LogP2.42
Rot. Bonds3

About 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid

2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid (PubChem CID 82667545) has the molecular formula C11H9F3O5 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
PubChem CID82667545
Molecular FormulaC11H9F3O5
Molecular Weight278.18 g/mol
Exact Mass278.04
IUPAC Name2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
SMILESCOc1c(C(=O)O)c(C)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H9F3O5/c1-4-3-5(11(12,13)14)7(10(17)18)8(19-2)6(4)9(15)16/h3H,1-2H3,(H,15,16)(H,17,18)
InChIKeyJNXGUTFRETVEHC-UHFFFAOYSA-N
XLogP2.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid
CID 87269894
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 82389554
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 170757552
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498
3-ethyl-2,4-dimethoxy-6-methylbenzoic acid
CID 86188717
2-(difluoromethyl)-4-methoxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118826032
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
CID 163198807

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid (CID 82667545) is 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid is COc1c(C(=O)O)c(C)cc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is JNXGUTFRETVEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O5/c1-4-3-5(11(12,13)14)7(10(17)18)8(19-2)6(4)9(15)16/h3H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid?
2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 278.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 82667545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).