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

C11H8F6O3 — CID 134639084

IUPACethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-2-20-9(19)5-3-4-6(18)8(11(15,16)17)7(5)10(12,13)14/h3-4,18H,2H2,1H3
InChIKeyXJYVIIHCZDAROL-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.61
Rot. Bonds2

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

ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate (PubChem CID 134639084) has the molecular formula C11H8F6O3 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
PubChem CID134639084
Molecular FormulaC11H8F6O3
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Nameethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-2-20-9(19)5-3-4-6(18)8(11(15,16)17)7(5)10(12,13)14/h3-4,18H,2H2,1H3
InChIKeyXJYVIIHCZDAROL-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
4-hydroxy-2,3-bis(trifluoromethyl)benzamide
CID 118854529
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 87973811
ethyl 3-amino-4-hydroxy-2-methylbenzoate
CID 131486340
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate (CID 134639084) is ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate is CCOC(=O)c1ccc(O)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate?
The InChIKey is XJYVIIHCZDAROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O3/c1-2-20-9(19)5-3-4-6(18)8(11(15,16)17)7(5)10(12,13)14/h3-4,18H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate?
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate has a molecular weight of 302.17 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134639084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).