[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate

C11H10F3NO — CID 10537359

IUPAC[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(\OC/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-7,15H,8H2/b7-4+,15-10-
InChIKeyXTJRMYJKAZAZKE-LHDCHRESSA-N
MW229.20 g/mol
LogP3.26
Rot. Bonds3

About [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate

[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate (PubChem CID 10537359) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate
PubChem CID10537359
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(\OC/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-7,15H,8H2/b7-4+,15-10-
InChIKeyXTJRMYJKAZAZKE-LHDCHRESSA-N
XLogP3.26
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 21469208
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trifluoroethanimidate
CID 10750298
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
[(E)-3-phenylprop-2-enyl] 2-(trifluoromethyl)benzoate
CID 5374335
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
[(E)-3-(3-methylbut-1-en-2-yloxy)prop-1-enyl]benzene
CID 145420997

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate (CID 10537359) is [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate is [H]/N=C(\OC/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate?
The InChIKey is XTJRMYJKAZAZKE-LHDCHRESSA-N. The full InChI is InChI=1S/C11H10F3NO/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-7,15H,8H2/b7-4+,15-10-.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate?
[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate has a molecular weight of 229.20 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate is sourced from PubChem (CID 10537359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).