4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid

C12H13F3O4 — CID 61492538

IUPAC4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCCOCC(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-8-2-3-9(11(16)17)6-10(8)19-5-4-18-7-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyZUPKNMLSYJOKSR-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.65
Rot. Bonds6

About 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid

4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (PubChem CID 61492538) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
PubChem CID61492538
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCCOCC(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-8-2-3-9(11(16)17)6-10(8)19-5-4-18-7-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyZUPKNMLSYJOKSR-UHFFFAOYSA-N
XLogP2.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 82165928
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (CID 61492538) is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is Cc1ccc(C(=O)O)cc1OCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The InChIKey is ZUPKNMLSYJOKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-8-2-3-9(11(16)17)6-10(8)19-5-4-18-7-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 61492538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).