4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid

C13H15F3O4 — CID 59512499

IUPAC4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1OCCCOC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-2-9-4-5-10(12(17)18)8-11(9)19-6-3-7-20-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyJQGFXFKMFFJBEE-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.25
Rot. Bonds7

About 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid

4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid (PubChem CID 59512499) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid
PubChem CID59512499
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1OCCCOC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-2-9-4-5-10(12(17)18)8-11(9)19-6-3-7-20-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyJQGFXFKMFFJBEE-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
3,4-di(tridecoxy)benzoic acid
CID 66940296
2-pentoxyterephthalic acid
CID 86182031
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
2-octadecoxyterephthalic acid
CID 142668937
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid?
The IUPAC name of 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid (CID 59512499) is 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid?
The canonical SMILES for 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid is CCc1ccc(C(=O)O)cc1OCCCOC(F)(F)F.
What is the InChIKey of 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid?
The InChIKey is JQGFXFKMFFJBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-2-9-4-5-10(12(17)18)8-11(9)19-6-3-7-20-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid?
4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid has a molecular weight of 292.25 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-(trifluoromethoxy)propoxy]benzoic acid is sourced from PubChem (CID 59512499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).