3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid

C10H9F3O5 — CID 164895616

IUPAC3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid
SMILESCOCOc1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C10H9F3O5/c1-16-5-17-7-2-6(9(14)15)3-8(4-7)18-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyZMLACDIYFNCDKD-UHFFFAOYSA-N
MW266.17 g/mol
LogP2.27
Rot. Bonds5

About 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid

3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid (PubChem CID 164895616) has the molecular formula C10H9F3O5 and a molecular weight of 266.17 g/mol. Its IUPAC name is 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid
PubChem CID164895616
Molecular FormulaC10H9F3O5
Molecular Weight266.17 g/mol
Exact Mass266.04
IUPAC Name3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid
SMILESCOCOc1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C10H9F3O5/c1-16-5-17-7-2-6(9(14)15)3-8(4-7)18-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyZMLACDIYFNCDKD-UHFFFAOYSA-N
XLogP2.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid
CID 156744724
3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid
CID 23092980
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650695
methyl 3-ethyl-5-(methoxymethoxy)benzoate
CID 59017125
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
1,3-dimethoxy-5-(methoxymethoxy)benzene
CID 11194953
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid
CID 156591979

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid (CID 164895616) is 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid is COCOc1cc(OC(F)(F)F)cc(C(=O)O)c1.
What is the InChIKey of 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid?
The InChIKey is ZMLACDIYFNCDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5/c1-16-5-17-7-2-6(9(14)15)3-8(4-7)18-10(11,12)13/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid?
3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid has a molecular weight of 266.17 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 164895616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).