[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate

C16H11Cl3N2O — CID 59874726

IUPAC[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCc1cccc(-c2cccc([N+]#[C-])c2)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H11Cl3N2O/c1-21-14-7-3-6-13(9-14)12-5-2-4-11(8-12)10-22-15(20)16(17,18)19/h2-9,20H,10H2/b20-15+
InChIKeyNVWCMJDPSKKRLZ-HMMYKYKNSA-N
MW353.64 g/mol
LogP5.77
Rot. Bonds3

About [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate

[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate (PubChem CID 59874726) has the molecular formula C16H11Cl3N2O and a molecular weight of 353.64 g/mol. Its IUPAC name is [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate
PubChem CID59874726
Molecular FormulaC16H11Cl3N2O
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCc1cccc(-c2cccc([N+]#[C-])c2)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H11Cl3N2O/c1-21-14-7-3-6-13(9-14)12-5-2-4-11(8-12)10-22-15(20)16(17,18)19/h2-9,20H,10H2/b20-15+
InChIKeyNVWCMJDPSKKRLZ-HMMYKYKNSA-N
XLogP5.77
TPSA37.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate (CID 59874726) is [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OCc1cccc(-c2cccc([N+]#[C-])c2)c1)C(Cl)(Cl)Cl.
What is the InChIKey of [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is NVWCMJDPSKKRLZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H11Cl3N2O/c1-21-14-7-3-6-13(9-14)12-5-2-4-11(8-12)10-22-15(20)16(17,18)19/h2-9,20H,10H2/b20-15+.
What are the key properties of [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate?
[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 353.64 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 59874726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).