ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate

C11H9F6NO — CID 79018501

IUPACethyl 3,5-bis(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NO/c1-2-19-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5,18H,2H2,1H3/b18-9-
InChIKeyILCGXLNYFSUKBG-NVMNQCDNSA-N
MW285.19 g/mol
LogP4.09
Rot. Bonds2

About ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate

ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 79018501) has the molecular formula C11H9F6NO and a molecular weight of 285.19 g/mol. Its IUPAC name is ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID79018501
Molecular FormulaC11H9F6NO
Molecular Weight285.19 g/mol
Exact Mass285.06
IUPAC Nameethyl 3,5-bis(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NO/c1-2-19-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5,18H,2H2,1H3/b18-9-
InChIKeyILCGXLNYFSUKBG-NVMNQCDNSA-N
XLogP4.09
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate (CID 79018501) is ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate is [H]/N=C(\OCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is ILCGXLNYFSUKBG-NVMNQCDNSA-N. The full InChI is InChI=1S/C11H9F6NO/c1-2-19-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5,18H,2H2,1H3/b18-9-.
What are the key properties of ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate?
ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 285.19 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 79018501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).