2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate

C13H14F4O4 — CID 115682836

IUPAC2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCOCCOCCOC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H14F4O4/c1-19-5-6-20-7-8-21-12(18)9-3-2-4-10(11(9)14)13(15,16)17/h2-4H,5-8H2,1H3
InChIKeyGWROUASTTIZTFB-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.66
Rot. Bonds7

About 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate

2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 115682836) has the molecular formula C13H14F4O4 and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID115682836
Molecular FormulaC13H14F4O4
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCOCCOCCOC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H14F4O4/c1-19-5-6-20-7-8-21-12(18)9-3-2-4-10(11(9)14)13(15,16)17/h2-4H,5-8H2,1H3
InChIKeyGWROUASTTIZTFB-UHFFFAOYSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate 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

tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
3-(2-methoxyethoxy)propyl 2-fluoro-3-methylbenzoate
CID 103407273
methyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]acetate
CID 79885001
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-fluoro-N-(1-methoxybutan-2-yl)-3-(trifluoromethyl)benzamide
CID 79885627
2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 71860815
2-fluoro-N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82723802
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
CID 107019127
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate (CID 115682836) is 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate is COCCOCCOC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is GWROUASTTIZTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O4/c1-19-5-6-20-7-8-21-12(18)9-3-2-4-10(11(9)14)13(15,16)17/h2-4H,5-8H2,1H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 310.24 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 115682836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).