3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione

C14H9F3O4 — CID 57161670

IUPAC3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)C1C(=O)COC1=O
InChIInChI=1S/C14H9F3O4/c15-14(16,17)9-3-1-2-8(6-9)4-5-10(18)12-11(19)7-21-13(12)20/h1-6,12H,7H2
InChIKeyDKJGDWUYQIZCSA-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.03
Rot. Bonds3

About 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione

3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione (PubChem CID 57161670) has the molecular formula C14H9F3O4 and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione.

Molecular Properties

Compound Name3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione
PubChem CID57161670
Molecular FormulaC14H9F3O4
Molecular Weight298.22 g/mol
Exact Mass298.05
IUPAC Name3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)C1C(=O)COC1=O
InChIInChI=1S/C14H9F3O4/c15-14(16,17)9-3-1-2-8(6-9)4-5-10(18)12-11(19)7-21-13(12)20/h1-6,12H,7H2
InChIKeyDKJGDWUYQIZCSA-UHFFFAOYSA-N
XLogP2.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 171147048
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 71983148
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78841437
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6040937
4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one
CID 70432531

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione?
The IUPAC name of 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione (CID 57161670) is 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione.
What is the SMILES notation for 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione?
The canonical SMILES for 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione is O=C(C=Cc1cccc(C(F)(F)F)c1)C1C(=O)COC1=O.
What is the InChIKey of 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione?
The InChIKey is DKJGDWUYQIZCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O4/c15-14(16,17)9-3-1-2-8(6-9)4-5-10(18)12-11(19)7-21-13(12)20/h1-6,12H,7H2.
What are the key properties of 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione?
3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione has a molecular weight of 298.22 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione is sourced from PubChem (CID 57161670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).