ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate

C18H17F3N2O2 — CID 7416967

IUPACethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O2/c1-2-25-17(22-12-13-7-4-3-5-8-13)23-16(24)14-9-6-10-15(11-14)18(19,20)21/h3-11H,2,12H2,1H3,(H,22,23,24)
InChIKeyRZGLXGWKURQUOV-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.03
Rot. Bonds4

About ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate

ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate (PubChem CID 7416967) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate.

Molecular Properties

Compound Nameethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate
PubChem CID7416967
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Nameethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O2/c1-2-25-17(22-12-13-7-4-3-5-8-13)23-16(24)14-9-6-10-15(11-14)18(19,20)21/h3-11H,2,12H2,1H3,(H,22,23,24)
InChIKeyRZGLXGWKURQUOV-UHFFFAOYSA-N
XLogP4.03
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The IUPAC name of ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate (CID 7416967) is ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate.
What is the SMILES notation for ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The canonical SMILES for ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate is CCO/C(=N\Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The InChIKey is RZGLXGWKURQUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-2-25-17(22-12-13-7-4-3-5-8-13)23-16(24)14-9-6-10-15(11-14)18(19,20)21/h3-11H,2,12H2,1H3,(H,22,23,24).
What are the key properties of ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate has a molecular weight of 350.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-benzyl-N-[3-(trifluoromethyl)benzoyl]carbamimidate is sourced from PubChem (CID 7416967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).