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

C13H15F3O4 — CID 104651426

IUPAC3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-9-7-10(12(17)18)3-4-11(9)20-6-2-5-19-8-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyDZXQTAUNCWWTOG-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.04
Rot. Bonds7

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

3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (PubChem CID 104651426) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
PubChem CID104651426
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-9-7-10(12(17)18)3-4-11(9)20-6-2-5-19-8-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyDZXQTAUNCWWTOG-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

3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (CID 104651426) is 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.
What is the SMILES notation for 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The canonical SMILES for 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is Cc1cc(C(=O)O)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The InChIKey is DZXQTAUNCWWTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-9-7-10(12(17)18)3-4-11(9)20-6-2-5-19-8-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
3-methyl-4-[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 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is sourced from PubChem (CID 104651426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).