methyl 4-ethyl-3-(trifluoromethoxy)benzoate

C11H11F3O3 — CID 59382476

IUPACmethyl 4-ethyl-3-(trifluoromethoxy)benzoate
SMILESCCc1ccc(C(=O)OC)cc1OC(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-3-7-4-5-8(10(15)16-2)6-9(7)17-11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyXDKHFONZOKWODL-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.93
Rot. Bonds3

About methyl 4-ethyl-3-(trifluoromethoxy)benzoate

methyl 4-ethyl-3-(trifluoromethoxy)benzoate (PubChem CID 59382476) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 4-ethyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-(trifluoromethoxy)benzoate
PubChem CID59382476
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Namemethyl 4-ethyl-3-(trifluoromethoxy)benzoate
SMILESCCc1ccc(C(=O)OC)cc1OC(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-3-7-4-5-8(10(15)16-2)6-9(7)17-11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyXDKHFONZOKWODL-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
1-[4-ethyl-3-(trifluoromethoxy)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85087240
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate
CID 143575691

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-ethyl-3-(trifluoromethoxy)benzoate (CID 59382476) is methyl 4-ethyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-ethyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-ethyl-3-(trifluoromethoxy)benzoate is CCc1ccc(C(=O)OC)cc1OC(F)(F)F.
What is the InChIKey of methyl 4-ethyl-3-(trifluoromethoxy)benzoate?
The InChIKey is XDKHFONZOKWODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-3-7-4-5-8(10(15)16-2)6-9(7)17-11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-(trifluoromethoxy)benzoate?
methyl 4-ethyl-3-(trifluoromethoxy)benzoate has a molecular weight of 248.20 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 59382476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).