[(E)-4,4,4-trifluorobut-2-enyl] benzoate

C11H9F3O2 — CID 59287958

IUPAC[(E)-4,4,4-trifluorobut-2-enyl] benzoate
SMILESO=C(OC/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9F3O2/c12-11(13,14)7-4-8-16-10(15)9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
InChIKeyXYEUSHKEPPDPMO-QPJJXVBHSA-N
MW230.19 g/mol
LogP2.96
Rot. Bonds3

About [(E)-4,4,4-trifluorobut-2-enyl] benzoate

[(E)-4,4,4-trifluorobut-2-enyl] benzoate (PubChem CID 59287958) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enyl] benzoate
PubChem CID59287958
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name[(E)-4,4,4-trifluorobut-2-enyl] benzoate
SMILESO=C(OC/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9F3O2/c12-11(13,14)7-4-8-16-10(15)9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
InChIKeyXYEUSHKEPPDPMO-QPJJXVBHSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
formic acid;prop-2-enyl benzoate
CID 174813743
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
sodium;hydride;2-oxoethyl benzoate
CID 173453150
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
CID 135038645
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] benzoate?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] benzoate (CID 59287958) is [(E)-4,4,4-trifluorobut-2-enyl] benzoate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enyl] benzoate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enyl] benzoate is O=C(OC/C=C/C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-4,4,4-trifluorobut-2-enyl] benzoate?
The InChIKey is XYEUSHKEPPDPMO-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-11(13,14)7-4-8-16-10(15)9-5-2-1-3-6-9/h1-7H,8H2/b7-4+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enyl] benzoate?
[(E)-4,4,4-trifluorobut-2-enyl] benzoate has a molecular weight of 230.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluorobut-2-enyl] benzoate is sourced from PubChem (CID 59287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).