(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate

C9H8Cl3NO2 — CID 89030746

IUPAC(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCc1ccc(O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO2/c10-9(11,12)8(13)15-5-6-1-3-7(14)4-2-6/h1-4,13-14H,5H2/b13-8-
InChIKeyMEUNLLMUCXLAMG-JYRVWZFOSA-N
MW268.53 g/mol
LogP3.26
Rot. Bonds2

About (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate

(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate (PubChem CID 89030746) has the molecular formula C9H8Cl3NO2 and a molecular weight of 268.53 g/mol. Its IUPAC name is (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
PubChem CID89030746
Molecular FormulaC9H8Cl3NO2
Molecular Weight268.53 g/mol
Exact Mass266.96
IUPAC Name(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCc1ccc(O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO2/c10-9(11,12)8(13)15-5-6-1-3-7(14)4-2-6/h1-4,13-14H,5H2/b13-8-
InChIKeyMEUNLLMUCXLAMG-JYRVWZFOSA-N
XLogP3.26
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate 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-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate
CID 100983929
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
CID 175728372
[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate
CID 59874726
sodium;hydride;2-phenylethyl 2,2,2-trichloroethanimidate
CID 70257808
(4-hydroxyphenyl)methyl hydrogen carbonate
CID 19956654
[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate
CID 122372292
[4-[(4-hydroxyphenyl)methyl]phenyl] carbamimidate
CID 44562281
2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid
CID 175180158
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 54756728
[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate
CID 70676368
[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10518914

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate?
The IUPAC name of (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate (CID 89030746) is (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCc1ccc(O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate?
The InChIKey is MEUNLLMUCXLAMG-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H8Cl3NO2/c10-9(11,12)8(13)15-5-6-1-3-7(14)4-2-6/h1-4,13-14H,5H2/b13-8-.
What are the key properties of (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate?
(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate has a molecular weight of 268.53 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 89030746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).