methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate

C10H8ClF3O3 — CID 90111403

IUPACmethyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(Cl)c(OCC(F)(F)F)c1
InChIInChI=1S/C10H8ClF3O3/c1-16-9(15)6-2-3-7(11)8(4-6)17-5-10(12,13)14/h2-4H,5H2,1H3
InChIKeyDGFNXWYOTWFKCZ-UHFFFAOYSA-N
MW268.62 g/mol
LogP3.07
Rot. Bonds3

About methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate

methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 90111403) has the molecular formula C10H8ClF3O3 and a molecular weight of 268.62 g/mol. Its IUPAC name is methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
PubChem CID90111403
Molecular FormulaC10H8ClF3O3
Molecular Weight268.62 g/mol
Exact Mass268.01
IUPAC Namemethyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(Cl)c(OCC(F)(F)F)c1
InChIInChI=1S/C10H8ClF3O3/c1-16-9(15)6-2-3-7(11)8(4-6)17-5-10(12,13)14/h2-4H,5H2,1H3
InChIKeyDGFNXWYOTWFKCZ-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate
CID 102226652
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 120562030
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709
dimethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 4804810
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 3-chloro-4-(isocyanomethyl)benzoate
CID 156627276
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate (CID 90111403) is methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate is COC(=O)c1ccc(Cl)c(OCC(F)(F)F)c1.
What is the InChIKey of methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is DGFNXWYOTWFKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3/c1-16-9(15)6-2-3-7(11)8(4-6)17-5-10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate?
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 268.62 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 90111403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).