benzyl 2,2,2-trifluoroethanimidate

C9H8F3NO — CID 67176211

IUPACbenzyl 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(\OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2/b13-8-
InChIKeyWIDYHTLVRXVGRY-JYRVWZFOSA-N
MW203.16 g/mol
LogP2.74
Rot. Bonds2

About benzyl 2,2,2-trifluoroethanimidate

benzyl 2,2,2-trifluoroethanimidate (PubChem CID 67176211) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is benzyl 2,2,2-trifluoroethanimidate.

Molecular Properties

Compound Namebenzyl 2,2,2-trifluoroethanimidate
PubChem CID67176211
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Namebenzyl 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(\OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2/b13-8-
InChIKeyWIDYHTLVRXVGRY-JYRVWZFOSA-N
XLogP2.74
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.74
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 benzyl 2,2,2-trifluoroethanimidate?
The IUPAC name of benzyl 2,2,2-trifluoroethanimidate (CID 67176211) is benzyl 2,2,2-trifluoroethanimidate.
What is the SMILES notation for benzyl 2,2,2-trifluoroethanimidate?
The canonical SMILES for benzyl 2,2,2-trifluoroethanimidate is [H]/N=C(\OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2,2,2-trifluoroethanimidate?
The InChIKey is WIDYHTLVRXVGRY-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H8F3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2/b13-8-.
What are the key properties of benzyl 2,2,2-trifluoroethanimidate?
benzyl 2,2,2-trifluoroethanimidate has a molecular weight of 203.16 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,2-trifluoroethanimidate is sourced from PubChem (CID 67176211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).