[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate

C11H9Cl3FNO — CID 21469208

IUPAC[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/c1cccc(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3FNO/c12-11(13,14)10(16)17-6-2-4-8-3-1-5-9(15)7-8/h1-5,7,16H,6H2/b4-2+,16-10+
InChIKeyQWKIWBMXROKQMT-MFKPQTALSA-N
MW296.56 g/mol
LogP4.20
Rot. Bonds3

About [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate

[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 21469208) has the molecular formula C11H9Cl3FNO and a molecular weight of 296.56 g/mol. Its IUPAC name is [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID21469208
Molecular FormulaC11H9Cl3FNO
Molecular Weight296.56 g/mol
Exact Mass294.97
IUPAC Name[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/c1cccc(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3FNO/c12-11(13,14)10(16)17-6-2-4-8-3-1-5-9(15)7-8/h1-5,7,16H,6H2/b4-2+,16-10+
InChIKeyQWKIWBMXROKQMT-MFKPQTALSA-N
XLogP4.20
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.56
LogP ≤ 54.20
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'}

Analyze [(E)-3-(3-fluorophenyl)prop-2-enyl] 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

[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate
CID 10537359
[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 54756728
1-fluoro-3-[3-(3-fluorophenyl)prop-1-enyl]benzene
CID 174834493
5-[(E)-2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 44563802
5-[2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 75071270
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene
CID 71465696
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
(1E,4E)-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)penta-1,4-dien-3-one
CID 56839366
1-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]benzene
CID 11148621
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate (CID 21469208) is [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/c1cccc(F)c1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is QWKIWBMXROKQMT-MFKPQTALSA-N. The full InChI is InChI=1S/C11H9Cl3FNO/c12-11(13,14)10(16)17-6-2-4-8-3-1-5-9(15)7-8/h1-5,7,16H,6H2/b4-2+,16-10+.
What are the key properties of [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 296.56 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 21469208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).