2-phenylpropan-2-yl 2,2,2-trichloroethanimidate

C11H12Cl3NO — CID 11140517

IUPAC2-phenylpropan-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C)(C)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO/c1-10(2,8-6-4-3-5-7-8)16-9(15)11(12,13)14/h3-7,15H,1-2H3/b15-9+
InChIKeyBWGVXRMDMKDUEJ-OQLLNIDSSA-N
MW280.58 g/mol
LogP4.29
Rot. Bonds2

About 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate

2-phenylpropan-2-yl 2,2,2-trichloroethanimidate (PubChem CID 11140517) has the molecular formula C11H12Cl3NO and a molecular weight of 280.58 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2,2,2-trichloroethanimidate
PubChem CID11140517
Molecular FormulaC11H12Cl3NO
Molecular Weight280.58 g/mol
Exact Mass279.00
IUPAC Name2-phenylpropan-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C)(C)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO/c1-10(2,8-6-4-3-5-7-8)16-9(15)11(12,13)14/h3-7,15H,1-2H3/b15-9+
InChIKeyBWGVXRMDMKDUEJ-OQLLNIDSSA-N
XLogP4.29
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 54.29
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 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate?
The IUPAC name of 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate (CID 11140517) is 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate is [H]/N=C(/OC(C)(C)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate?
The InChIKey is BWGVXRMDMKDUEJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H12Cl3NO/c1-10(2,8-6-4-3-5-7-8)16-9(15)11(12,13)14/h3-7,15H,1-2H3/b15-9+.
What are the key properties of 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate?
2-phenylpropan-2-yl 2,2,2-trichloroethanimidate has a molecular weight of 280.58 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11140517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).