ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate

C9H9F3O3 — CID 19434906

IUPACethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(F)C(F)=C(F)C=CC1O
InChIInChI=1S/C9H9F3O3/c1-2-15-8(14)9(12)6(13)4-3-5(10)7(9)11/h3-4,6,13H,2H2,1H3
InChIKeyUQUCNZMGDLQUHD-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.34
Rot. Bonds2

About ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate

ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 19434906) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID19434906
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Nameethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(F)C(F)=C(F)C=CC1O
InChIInChI=1S/C9H9F3O3/c1-2-15-8(14)9(12)6(13)4-3-5(10)7(9)11/h3-4,6,13H,2H2,1H3
InChIKeyUQUCNZMGDLQUHD-UHFFFAOYSA-N
XLogP1.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 19434906) is ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(F)C(F)=C(F)C=CC1O.
What is the InChIKey of ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is UQUCNZMGDLQUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-2-15-8(14)9(12)6(13)4-3-5(10)7(9)11/h3-4,6,13H,2H2,1H3.
What are the key properties of ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 222.16 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 19434906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).