[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate

C16H11F3O2 — CID 6383558

IUPAC[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate
SMILESO=C(O/C(=C/c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)14(11-12-7-3-1-4-8-12)21-15(20)13-9-5-2-6-10-13/h1-11H/b14-11+
InChIKeyWDBHYWQLMJOLRO-SDNWHVSQSA-N
MW292.26 g/mol
LogP4.45
Rot. Bonds3

About [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate

[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate (PubChem CID 6383558) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate
PubChem CID6383558
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate
SMILESO=C(O/C(=C/c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)14(11-12-7-3-1-4-8-12)21-15(20)13-9-5-2-6-10-13/h1-11H/b14-11+
InChIKeyWDBHYWQLMJOLRO-SDNWHVSQSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
CID 134873004
benzaldehyde;benzoyl benzoate
CID 160747482
[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzene
CID 640491
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate
CID 135004942
oxaldehydoyl benzoate
CID 54378501
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
trifluoromethylsulfonyl benzoate
CID 11064956

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate?
The IUPAC name of [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate (CID 6383558) is [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate.
What is the SMILES notation for [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate?
The canonical SMILES for [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate is O=C(O/C(=C/c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate?
The InChIKey is WDBHYWQLMJOLRO-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-16(18,19)14(11-12-7-3-1-4-8-12)21-15(20)13-9-5-2-6-10-13/h1-11H/b14-11+.
What are the key properties of [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate?
[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate has a molecular weight of 292.26 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate is sourced from PubChem (CID 6383558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).