(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one

C13H10F3NO — CID 2322145

IUPAC(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one
SMILESCc1cc2ccccn2c1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO/c1-9-8-10-4-2-3-7-17(10)11(9)5-6-12(18)13(14,15)16/h2-8H,1H3/b6-5+
InChIKeyONRKSXNCMWHAGM-AATRIKPKSA-N
MW253.22 g/mol
LogP3.39
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one

(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one (PubChem CID 2322145) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one
PubChem CID2322145
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one
SMILESCc1cc2ccccn2c1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO/c1-9-8-10-4-2-3-7-17(10)11(9)5-6-12(18)13(14,15)16/h2-8H,1H3/b6-5+
InChIKeyONRKSXNCMWHAGM-AATRIKPKSA-N
XLogP3.39
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one (CID 2322145) is (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one is Cc1cc2ccccn2c1/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one?
The InChIKey is ONRKSXNCMWHAGM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-9-8-10-4-2-3-7-17(10)11(9)5-6-12(18)13(14,15)16/h2-8H,1H3/b6-5+.
What are the key properties of (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one?
(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one has a molecular weight of 253.22 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one is sourced from PubChem (CID 2322145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).