[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate

C12H11F3O2 — CID 125476360

IUPAC[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/CC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-9(16)17-11-6-4-10(5-7-11)3-2-8-12(13,14)15/h2-7H,8H2,1H3/b3-2+
InChIKeySPPZZXCKDYAMEB-NSCUHMNNSA-N
MW244.21 g/mol
LogP3.58
Rot. Bonds3

About [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate

[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate (PubChem CID 125476360) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
PubChem CID125476360
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/CC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-9(16)17-11-6-4-10(5-7-11)3-2-8-12(13,14)15/h2-7H,8H2,1H3/b3-2+
InChIKeySPPZZXCKDYAMEB-NSCUHMNNSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]phenyl] acetate
CID 166013014
[4-[(Z)-3-(2-ethoxyethoxy)prop-1-enyl]phenyl] acetate
CID 70069223
4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 154318664
[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate
CID 121451895
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305893
[4-(2,2-dichloroethenyl)phenyl] acetate
CID 13287855

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate (CID 125476360) is [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/CC(F)(F)F)cc1.
What is the InChIKey of [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate?
The InChIKey is SPPZZXCKDYAMEB-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-9(16)17-11-6-4-10(5-7-11)3-2-8-12(13,14)15/h2-7H,8H2,1H3/b3-2+.
What are the key properties of [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate?
[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate has a molecular weight of 244.21 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate is sourced from PubChem (CID 125476360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).