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

C14H11F3O2 — CID 150576396

IUPAC1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
SMILESO=C(C=CC(=O)C1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3O2/c15-14(16,17)11-4-2-1-3-10(11)13(19)8-7-12(18)9-5-6-9/h1-4,7-9H,5-6H2
InChIKeyIMXGJSHZSGMQSP-UHFFFAOYSA-N
MW268.23 g/mol
LogP3.42
Rot. Bonds4

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

1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione (PubChem CID 150576396) has the molecular formula C14H11F3O2 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione.

Molecular Properties

Compound Name1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
PubChem CID150576396
Molecular FormulaC14H11F3O2
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
SMILESO=C(C=CC(=O)C1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3O2/c15-14(16,17)11-4-2-1-3-10(11)13(19)8-7-12(18)9-5-6-9/h1-4,7-9H,5-6H2
InChIKeyIMXGJSHZSGMQSP-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 53.42
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

cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 71426217
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
cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
N-[4-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 46415747
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 163447349
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
N-cycloheptyl-N-methyl-2-(trifluoromethyl)benzamide
CID 55469731

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
The IUPAC name of 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione (CID 150576396) is 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione.
What is the SMILES notation for 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
The canonical SMILES for 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione is O=C(C=CC(=O)C1CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
The InChIKey is IMXGJSHZSGMQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2/c15-14(16,17)11-4-2-1-3-10(11)13(19)8-7-12(18)9-5-6-9/h1-4,7-9H,5-6H2.
What are the key properties of 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione?
1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione has a molecular weight of 268.23 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione is sourced from PubChem (CID 150576396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).