3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one

C15H9F3O3 — CID 91251987

IUPAC3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)c1cccoc1=O
InChIInChI=1S/C15H9F3O3/c16-15(17,18)11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-21-14(12)20/h1-9H
InChIKeyNPAGXCQPKFARAX-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.55
Rot. Bonds3

About 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one

3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 91251987) has the molecular formula C15H9F3O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
PubChem CID91251987
Molecular FormulaC15H9F3O3
Molecular Weight294.23 g/mol
Exact Mass294.05
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)c1cccoc1=O
InChIInChI=1S/C15H9F3O3/c16-15(17,18)11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-21-14(12)20/h1-9H
InChIKeyNPAGXCQPKFARAX-UHFFFAOYSA-N
XLogP3.55
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one (CID 91251987) is 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one is O=C(C=Cc1ccc(C(F)(F)F)cc1)c1cccoc1=O.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is NPAGXCQPKFARAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O3/c16-15(17,18)11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-21-14(12)20/h1-9H.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 294.23 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 91251987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).