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

C13H15F3O4 — CID 82827120

IUPAC2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESCc1c(OCCCOCC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C13H15F3O4/c1-9-10(12(17)18)4-2-5-11(9)20-7-3-6-19-8-13(14,15)16/h2,4-5H,3,6-8H2,1H3,(H,17,18)
InChIKeyZIIDFKHWGNJBNU-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.04
Rot. Bonds7

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

2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (PubChem CID 82827120) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
PubChem CID82827120
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESCc1c(OCCCOCC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C13H15F3O4/c1-9-10(12(17)18)4-2-5-11(9)20-7-3-6-19-8-13(14,15)16/h2,4-5H,3,6-8H2,1H3,(H,17,18)
InChIKeyZIIDFKHWGNJBNU-UHFFFAOYSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.04
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

2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
CID 80740396
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 82827437
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
CID 114491360
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (CID 82827120) is 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is Cc1c(OCCCOCC(F)(F)F)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The InChIKey is ZIIDFKHWGNJBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-9-10(12(17)18)4-2-5-11(9)20-7-3-6-19-8-13(14,15)16/h2,4-5H,3,6-8H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid has a molecular weight of 292.25 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is sourced from PubChem (CID 82827120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).