2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid

C13H15F3O5 — CID 104560463

IUPAC2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
SMILESCOCCOCCOc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3O5/c1-19-4-5-20-6-7-21-11-3-2-9(13(14,15)16)8-10(11)12(17)18/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyZEXSRBDYAHHYMV-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.45
Rot. Bonds8

About 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid

2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid (PubChem CID 104560463) has the molecular formula C13H15F3O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
PubChem CID104560463
Molecular FormulaC13H15F3O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
SMILESCOCCOCCOc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3O5/c1-19-4-5-20-6-7-21-11-3-2-9(13(14,15)16)8-10(11)12(17)18/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyZEXSRBDYAHHYMV-UHFFFAOYSA-N
XLogP2.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62700951
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid
CID 90352014
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
5-(trifluoromethyl)-2-trimethylsilyloxybenzoic acid
CID 167714402
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxylic acid
CID 102383084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid (CID 104560463) is 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid is COCCOCCOc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid?
The InChIKey is ZEXSRBDYAHHYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5/c1-19-4-5-20-6-7-21-11-3-2-9(13(14,15)16)8-10(11)12(17)18/h2-3,8H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid?
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid has a molecular weight of 308.25 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 104560463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).