ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate

C12H10F6O3 — CID 134640689

IUPACethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(OC)c1C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-3-21-10(19)6-4-5-7(11(13,14)15)9(20-2)8(6)12(16,17)18/h4-5H,3H2,1-2H3
InChIKeyHOOXSCMALKCGKH-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.91
Rot. Bonds3

About ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate

ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate (PubChem CID 134640689) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
PubChem CID134640689
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Nameethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(OC)c1C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-3-21-10(19)6-4-5-7(11(13,14)15)9(20-2)8(6)12(16,17)18/h4-5H,3H2,1-2H3
InChIKeyHOOXSCMALKCGKH-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 159661681
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
[3-methoxy-2,4-bis(trifluoromethyl)phenyl]methanol
CID 119001225
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate (CID 134640689) is ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(OC)c1C(F)(F)F.
What is the InChIKey of ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate?
The InChIKey is HOOXSCMALKCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-3-21-10(19)6-4-5-7(11(13,14)15)9(20-2)8(6)12(16,17)18/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate?
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate has a molecular weight of 316.20 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134640689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).