1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione

C17H15F3O2 — CID 71426217

IUPAC1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
SMILESO=C(C=C(C(=O)C1CC1)C1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H15F3O2/c18-17(19,20)14-4-2-1-3-12(14)15(21)9-13(10-5-6-10)16(22)11-7-8-11/h1-4,9-11H,5-8H2
InChIKeyWDJMOVUZYOAWIQ-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.20
Rot. Bonds5

About 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione

1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione (PubChem CID 71426217) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione.

Molecular Properties

Compound Name1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
PubChem CID71426217
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
SMILESO=C(C=C(C(=O)C1CC1)C1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H15F3O2/c18-17(19,20)14-4-2-1-3-12(14)15(21)9-13(10-5-6-10)16(22)11-7-8-11/h1-4,9-11H,5-8H2
InChIKeyWDJMOVUZYOAWIQ-UHFFFAOYSA-N
XLogP4.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 150576396
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
CID 63709707
4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
CID 154247101
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
(E)-N-cyclopropyl-3-[2-(trifluoromethyl)phenyl]but-2-enamide
CID 67893783
pyrrolidin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 116568380
7-bicyclo[4.1.0]heptanyl-[2-(trifluoromethyl)phenyl]methanone
CID 114971292
2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114971304
cyclopentyl 2-(trifluoromethyl)benzoate
CID 599391
(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 90774741

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
The IUPAC name of 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione (CID 71426217) is 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione.
What is the SMILES notation for 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
The canonical SMILES for 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione is O=C(C=C(C(=O)C1CC1)C1CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
The InChIKey is WDJMOVUZYOAWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c18-17(19,20)14-4-2-1-3-12(14)15(21)9-13(10-5-6-10)16(22)11-7-8-11/h1-4,9-11H,5-8H2.
What are the key properties of 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione has a molecular weight of 308.30 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione is sourced from PubChem (CID 71426217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).