benzyl N-benzyl-2,2,2-trichloroethanimidate

C16H14Cl3NO — CID 54408817

IUPACbenzyl N-benzyl-2,2,2-trichloroethanimidate
SMILESClC(Cl)(Cl)/C(=N/Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H14Cl3NO/c17-16(18,19)15(20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b20-15-
InChIKeyVSQNDARZACJRME-HKWRFOASSA-N
MW342.65 g/mol
LogP5.17
Rot. Bonds4

About benzyl N-benzyl-2,2,2-trichloroethanimidate

benzyl N-benzyl-2,2,2-trichloroethanimidate (PubChem CID 54408817) has the molecular formula C16H14Cl3NO and a molecular weight of 342.65 g/mol. Its IUPAC name is benzyl N-benzyl-2,2,2-trichloroethanimidate.

Molecular Properties

Compound Namebenzyl N-benzyl-2,2,2-trichloroethanimidate
PubChem CID54408817
Molecular FormulaC16H14Cl3NO
Molecular Weight342.65 g/mol
Exact Mass341.01
IUPAC Namebenzyl N-benzyl-2,2,2-trichloroethanimidate
SMILESClC(Cl)(Cl)/C(=N/Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H14Cl3NO/c17-16(18,19)15(20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b20-15-
InChIKeyVSQNDARZACJRME-HKWRFOASSA-N
XLogP5.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 N-benzyl-2,2,2-trichloroethanimidate?
The IUPAC name of benzyl N-benzyl-2,2,2-trichloroethanimidate (CID 54408817) is benzyl N-benzyl-2,2,2-trichloroethanimidate.
What is the SMILES notation for benzyl N-benzyl-2,2,2-trichloroethanimidate?
The canonical SMILES for benzyl N-benzyl-2,2,2-trichloroethanimidate is ClC(Cl)(Cl)/C(=N/Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-2,2,2-trichloroethanimidate?
The InChIKey is VSQNDARZACJRME-HKWRFOASSA-N. The full InChI is InChI=1S/C16H14Cl3NO/c17-16(18,19)15(20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b20-15-.
What are the key properties of benzyl N-benzyl-2,2,2-trichloroethanimidate?
benzyl N-benzyl-2,2,2-trichloroethanimidate has a molecular weight of 342.65 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-2,2,2-trichloroethanimidate is sourced from PubChem (CID 54408817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).