N-(2,2,2-trifluoroacetyl)benzenecarboximidate

C9H5F3NO2- — CID 101073408

IUPACN-(2,2,2-trifluoroacetyl)benzenecarboximidate
SMILESO=C(/N=C(\[O-])c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)13-7(14)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)/p-1
InChIKeyZZDUYHKTHPKONC-UHFFFAOYSA-M
MW216.14 g/mol
LogP0.88
Rot. Bonds1

About N-(2,2,2-trifluoroacetyl)benzenecarboximidate

N-(2,2,2-trifluoroacetyl)benzenecarboximidate (PubChem CID 101073408) has the molecular formula C9H5F3NO2- and a molecular weight of 216.14 g/mol. Its IUPAC name is N-(2,2,2-trifluoroacetyl)benzenecarboximidate.

Molecular Properties

Compound NameN-(2,2,2-trifluoroacetyl)benzenecarboximidate
PubChem CID101073408
Molecular FormulaC9H5F3NO2-
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC NameN-(2,2,2-trifluoroacetyl)benzenecarboximidate
SMILESO=C(/N=C(\[O-])c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)13-7(14)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)/p-1
InChIKeyZZDUYHKTHPKONC-UHFFFAOYSA-M
XLogP0.88
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
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 N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
The IUPAC name of N-(2,2,2-trifluoroacetyl)benzenecarboximidate (CID 101073408) is N-(2,2,2-trifluoroacetyl)benzenecarboximidate.
What is the SMILES notation for N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
The canonical SMILES for N-(2,2,2-trifluoroacetyl)benzenecarboximidate is O=C(/N=C(\[O-])c1ccccc1)C(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
The InChIKey is ZZDUYHKTHPKONC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)13-7(14)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)/p-1.
What are the key properties of N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
N-(2,2,2-trifluoroacetyl)benzenecarboximidate has a molecular weight of 216.14 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroacetyl)benzenecarboximidate is sourced from PubChem (CID 101073408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).