3-phenylprop-2-enyl 2,2,2-trichloroacetate

C11H9Cl3O2 — CID 73178101

IUPAC3-phenylprop-2-enyl 2,2,2-trichloroacetate
SMILESO=C(OCC=Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
InChIKeyIKJNNDKLLVNIIM-UHFFFAOYSA-N
MW279.55 g/mol
LogP3.61
Rot. Bonds3

About 3-phenylprop-2-enyl 2,2,2-trichloroacetate

3-phenylprop-2-enyl 2,2,2-trichloroacetate (PubChem CID 73178101) has the molecular formula C11H9Cl3O2 and a molecular weight of 279.55 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 2,2,2-trichloroacetate
PubChem CID73178101
Molecular FormulaC11H9Cl3O2
Molecular Weight279.55 g/mol
Exact Mass277.97
IUPAC Name3-phenylprop-2-enyl 2,2,2-trichloroacetate
SMILESO=C(OCC=Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
InChIKeyIKJNNDKLLVNIIM-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 25170861
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CID 70543374
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
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[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
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[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate
CID 102172798
3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
CID 57238060
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
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CID 20693228

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 2,2,2-trichloroacetate?
The IUPAC name of 3-phenylprop-2-enyl 2,2,2-trichloroacetate (CID 73178101) is 3-phenylprop-2-enyl 2,2,2-trichloroacetate.
What is the SMILES notation for 3-phenylprop-2-enyl 2,2,2-trichloroacetate?
The canonical SMILES for 3-phenylprop-2-enyl 2,2,2-trichloroacetate is O=C(OCC=Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-phenylprop-2-enyl 2,2,2-trichloroacetate?
The InChIKey is IKJNNDKLLVNIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O2/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2.
What are the key properties of 3-phenylprop-2-enyl 2,2,2-trichloroacetate?
3-phenylprop-2-enyl 2,2,2-trichloroacetate has a molecular weight of 279.55 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 2,2,2-trichloroacetate is sourced from PubChem (CID 73178101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).