ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate

C17H13ClF4O3 — CID 155145950

IUPACethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIInChI=1S/C17H13ClF4O3/c1-2-24-16(23)12-5-3-4-10(15(12)19)9-25-14-7-6-11(8-13(14)18)17(20,21)22/h3-8H,2,9H2,1H3
InChIKeyUCQQVXDXRKWMBT-UHFFFAOYSA-N
MW376.73 g/mol
LogP5.25
Rot. Bonds5

About ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate

ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate (PubChem CID 155145950) has the molecular formula C17H13ClF4O3 and a molecular weight of 376.73 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
PubChem CID155145950
Molecular FormulaC17H13ClF4O3
Molecular Weight376.73 g/mol
Exact Mass376.05
IUPAC Nameethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIInChI=1S/C17H13ClF4O3/c1-2-24-16(23)12-5-3-4-10(15(12)19)9-25-14-7-6-11(8-13(14)18)17(20,21)22/h3-8H,2,9H2,1H3
InChIKeyUCQQVXDXRKWMBT-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.73
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate 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

Methyl 3-chloro-p-anisate
CID 123469
3-[(2-Chlorophenoxy)methyl]benzoic acid
CID 584778
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
3-{[2-Chloro-4-(hydroxymethyl)phenoxy]methyl}benzoic acid
CID 893460
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902
Methyl 4-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 44570903
Methyl 4-(3-chlorobenzyloxy)-3-chlorobenzoate
CID 44570905
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
3-[(2,5-Dichlorophenoxy)methyl]benzoic acid
CID 584738
3-[(2,4-Dichlorophenoxy)methyl]benzoic acid
CID 4366362
3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 91685
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, sodium salt (1:1)
CID 23672269

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
The IUPAC name of ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate (CID 155145950) is ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate is CCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F.
What is the InChIKey of ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
The InChIKey is UCQQVXDXRKWMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4O3/c1-2-24-16(23)12-5-3-4-10(15(12)19)9-25-14-7-6-11(8-13(14)18)17(20,21)22/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate has a molecular weight of 376.73 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate is sourced from PubChem (CID 155145950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).