3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one

C17H13F3O2 — CID 54280908

IUPAC3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C(=Cc1ccccc1C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C17H13F3O2/c1-12(21)16(22-14-8-3-2-4-9-14)11-13-7-5-6-10-15(13)17(18,19)20/h2-11H,1H3
InChIKeyRQSJDQSDINMYNQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.71
Rot. Bonds4

About 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one

3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 54280908) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID54280908
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C(=Cc1ccccc1C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C17H13F3O2/c1-12(21)16(22-14-8-3-2-4-9-14)11-13-7-5-6-10-15(13)17(18,19)20/h2-11H,1H3
InChIKeyRQSJDQSDINMYNQ-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 122188870
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
1-[(E)-2-fluoro-2-phenylethenyl]-2-(trifluoromethyl)benzene
CID 11076364
2-phenyl-2-[(E)-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxolane
CID 10042493
3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
CID 54196339
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 23292197
N,N'-bis(2-methoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylidene]propanediamide
CID 2369819
[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
CID 68874990
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one (CID 54280908) is 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one is CC(=O)C(=Cc1ccccc1C(F)(F)F)Oc1ccccc1.
What is the InChIKey of 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is RQSJDQSDINMYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-12(21)16(22-14-8-3-2-4-9-14)11-13-7-5-6-10-15(13)17(18,19)20/h2-11H,1H3.
What are the key properties of 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 306.28 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 54280908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).