2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid

C12H13F3O4 — CID 66277064

IUPAC2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
SMILESCOc1ccc(COC(C)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H13F3O4/c1-7(12(13,14)15)19-6-8-3-4-10(18-2)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyVBKJGNZGPOHCAH-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.86
Rot. Bonds5

About 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid

2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid (PubChem CID 66277064) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
PubChem CID66277064
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
SMILESCOc1ccc(COC(C)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H13F3O4/c1-7(12(13,14)15)19-6-8-3-4-10(18-2)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyVBKJGNZGPOHCAH-UHFFFAOYSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-2-methoxybenzoic acid
CID 20721149
2-methoxy-5-(2-methylpentoxymethyl)benzoic acid
CID 103285867
5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
CID 66277778
5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117222030
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
2-methoxy-5-(2-propoxyethoxymethyl)benzoic acid
CID 65339096
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
5-(1,1,1-trifluoropropan-2-yloxymethyl)furan-2-carboxylic acid
CID 66275403
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 77102521
2-methoxy-5-(methylsulfonylmethyl)benzoic acid
CID 18464653
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339716

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid (CID 66277064) is 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid is COc1ccc(COC(C)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid?
The InChIKey is VBKJGNZGPOHCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-7(12(13,14)15)19-6-8-3-4-10(18-2)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid?
2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 66277064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).