[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate

C11H10Cl3NO3 — CID 100983929

IUPAC[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate
SMILES[H]/N=C(\OCc1ccc(OC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO3/c1-7(16)18-9-4-2-8(3-5-9)6-17-10(15)11(12,13)14/h2-5,15H,6H2,1H3/b15-10-
InChIKeyFYENRENIKAZHKH-GDNBJRDFSA-N
MW310.56 g/mol
LogP3.48
Rot. Bonds3

About [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate

[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate (PubChem CID 100983929) has the molecular formula C11H10Cl3NO3 and a molecular weight of 310.56 g/mol. Its IUPAC name is [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate
PubChem CID100983929
Molecular FormulaC11H10Cl3NO3
Molecular Weight310.56 g/mol
Exact Mass308.97
IUPAC Name[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate
SMILES[H]/N=C(\OCc1ccc(OC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO3/c1-7(16)18-9-4-2-8(3-5-9)6-17-10(15)11(12,13)14/h2-5,15H,6H2,1H3/b15-10-
InChIKeyFYENRENIKAZHKH-GDNBJRDFSA-N
XLogP3.48
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
CID 89030746
[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
CID 154606053
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
CID 175728372
[4-(1-hydroxyethenoxy)phenyl]methyl acetate
CID 59935011
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
(4-but-2-enylphenyl) acetate
CID 57109084
2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
CID 86217606
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
benzyl 4-acetyloxybenzoate
CID 734064

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate?
The IUPAC name of [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate (CID 100983929) is [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate?
The canonical SMILES for [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate is [H]/N=C(\OCc1ccc(OC(C)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate?
The InChIKey is FYENRENIKAZHKH-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H10Cl3NO3/c1-7(16)18-9-4-2-8(3-5-9)6-17-10(15)11(12,13)14/h2-5,15H,6H2,1H3/b15-10-.
What are the key properties of [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate?
[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate has a molecular weight of 310.56 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate is sourced from PubChem (CID 100983929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).