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

C11H10F4O4 — CID 112612202

IUPAC3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(F)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H10F4O4/c12-8-3-1-2-7(10(16)17)9(8)19-5-4-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,17)
InChIKeyMDNMOEILNXFOTM-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.48
Rot. Bonds6

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

3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (PubChem CID 112612202) has the molecular formula C11H10F4O4 and a molecular weight of 282.19 g/mol. Its IUPAC name is 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
PubChem CID112612202
Molecular FormulaC11H10F4O4
Molecular Weight282.19 g/mol
Exact Mass282.05
IUPAC Name3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(F)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H10F4O4/c12-8-3-1-2-7(10(16)17)9(8)19-5-4-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,17)
InChIKeyMDNMOEILNXFOTM-UHFFFAOYSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.48
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-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
2-butoxy-3-fluorobenzoic acid
CID 62648647
3-fluoro-2-(4-methoxybutoxy)benzoic acid
CID 104647732
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
2,3-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 62865819
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The IUPAC name of 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (CID 112612202) is 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is O=C(O)c1cccc(F)c1OCCOCC(F)(F)F.
What is the InChIKey of 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The InChIKey is MDNMOEILNXFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O4/c12-8-3-1-2-7(10(16)17)9(8)19-5-4-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,17).
What are the key properties of 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid has a molecular weight of 282.19 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 112612202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).