ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate

C12H10F6O2 — CID 134614820

IUPACethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-3-20-10(19)7-4-6(2)9(12(16,17)18)8(5-7)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyRPNKRJDELNJCFF-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.21
Rot. Bonds2

About ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate

ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate (PubChem CID 134614820) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
PubChem CID134614820
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Nameethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-3-20-10(19)7-4-6(2)9(12(16,17)18)8(5-7)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyRPNKRJDELNJCFF-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
CID 174678576
ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 87426687
ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate
CID 73427504
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
CID 166609325
1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171017057
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate (CID 134614820) is ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate is CCOC(=O)c1cc(C)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate?
The InChIKey is RPNKRJDELNJCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2/c1-3-20-10(19)7-4-6(2)9(12(16,17)18)8(5-7)11(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate?
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate has a molecular weight of 300.20 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134614820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).