[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate

C15H11BrCl3NO — CID 69473260

IUPAC[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(c1ccccc1)c1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H11BrCl3NO/c16-12-8-6-11(7-9-12)13(10-4-2-1-3-5-10)21-14(20)15(17,18)19/h1-9,13,20H/b20-14+
InChIKeyKDPVKVAPUWTSOM-XSFVSMFZSA-N
MW407.52 g/mol
LogP5.90
Rot. Bonds3

About [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate

[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate (PubChem CID 69473260) has the molecular formula C15H11BrCl3NO and a molecular weight of 407.52 g/mol. Its IUPAC name is [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate
PubChem CID69473260
Molecular FormulaC15H11BrCl3NO
Molecular Weight407.52 g/mol
Exact Mass404.91
IUPAC Name[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(c1ccccc1)c1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H11BrCl3NO/c16-12-8-6-11(7-9-12)13(10-4-2-1-3-5-10)21-14(20)15(17,18)19/h1-9,13,20H/b20-14+
InChIKeyKDPVKVAPUWTSOM-XSFVSMFZSA-N
XLogP5.90
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
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 [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate (CID 69473260) is [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC(c1ccccc1)c1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate?
The InChIKey is KDPVKVAPUWTSOM-XSFVSMFZSA-N. The full InChI is InChI=1S/C15H11BrCl3NO/c16-12-8-6-11(7-9-12)13(10-4-2-1-3-5-10)21-14(20)15(17,18)19/h1-9,13,20H/b20-14+.
What are the key properties of [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate?
[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate has a molecular weight of 407.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 69473260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).