ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate

C12H12ClF3O3 — CID 59543266

IUPACethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate
SMILESCCOC(=O)c1cc(OC(F)(F)C(F)Cl)ccc1C
InChIInChI=1S/C12H12ClF3O3/c1-3-18-10(17)9-6-8(5-4-7(9)2)19-12(15,16)11(13)14/h4-6,11H,3H2,1-2H3
InChIKeyKTXCWBQOQDTFJN-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.68
Rot. Bonds5

About ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate

ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate (PubChem CID 59543266) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate
PubChem CID59543266
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Nameethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate
SMILESCCOC(=O)c1cc(OC(F)(F)C(F)Cl)ccc1C
InChIInChI=1S/C12H12ClF3O3/c1-3-18-10(17)9-6-8(5-4-7(9)2)19-12(15,16)11(13)14/h4-6,11H,3H2,1-2H3
InChIKeyKTXCWBQOQDTFJN-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper
CID 54727832
2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
CID 20530643
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-[(2-chloro-4-pyridinyl)oxy]-2-methylbenzoate
CID 171634888
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate?
The IUPAC name of ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate (CID 59543266) is ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate.
What is the SMILES notation for ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate?
The canonical SMILES for ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate is CCOC(=O)c1cc(OC(F)(F)C(F)Cl)ccc1C.
What is the InChIKey of ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate?
The InChIKey is KTXCWBQOQDTFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-3-18-10(17)9-6-8(5-4-7(9)2)19-12(15,16)11(13)14/h4-6,11H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate?
ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate has a molecular weight of 296.67 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate is sourced from PubChem (CID 59543266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).