2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate

C11H11Cl4NO — CID 66918649

IUPAC2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C)(C)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4NO/c1-10(2,17-9(16)11(13,14)15)7-3-5-8(12)6-4-7/h3-6,16H,1-2H3/b16-9+
InChIKeyQEALWOODVAYRRS-CXUHLZMHSA-N
MW315.03 g/mol
LogP4.94
Rot. Bonds2

About 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate

2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate (PubChem CID 66918649) has the molecular formula C11H11Cl4NO and a molecular weight of 315.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate
PubChem CID66918649
Molecular FormulaC11H11Cl4NO
Molecular Weight315.03 g/mol
Exact Mass312.96
IUPAC Name2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C)(C)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4NO/c1-10(2,17-9(16)11(13,14)15)7-3-5-8(12)6-4-7/h3-6,16H,1-2H3/b16-9+
InChIKeyQEALWOODVAYRRS-CXUHLZMHSA-N
XLogP4.94
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.03
LogP ≤ 54.94
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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Related Compounds

2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
2-(4-chlorophenyl)propan-2-yl 2-aminoacetate
CID 175017464
1-chloro-4-(1,1-dichloroethyl)benzene
CID 12861387
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid
CID 157385921
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate
CID 177058015
2-(4-chlorophenyl)sulfanyl-2-methylpropanimidamide
CID 143894516
1-chloro-4-[2-(trifluoromethylsulfanyloxy)propan-2-yl]benzene
CID 122395247
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
1-amino-1-(4-chlorophenyl)ethanol
CID 23370677
2-(4-chlorophenyl)-N-methylpropan-2-amine
CID 21341108

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate?
The IUPAC name of 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate (CID 66918649) is 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate is [H]/N=C(/OC(C)(C)c1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate?
The InChIKey is QEALWOODVAYRRS-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H11Cl4NO/c1-10(2,17-9(16)11(13,14)15)7-3-5-8(12)6-4-7/h3-6,16H,1-2H3/b16-9+.
What are the key properties of 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate?
2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate has a molecular weight of 315.03 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)propan-2-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 66918649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).