1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

C15H11F3N2O — CID 68770558

IUPAC1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(C(=O)C=Cc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C15H11F3N2O/c1-10-3-2-4-12(20-10)13(21)7-5-11-6-8-14(19-9-11)15(16,17)18/h2-9H,1H3
InChIKeyCLDHNODXXNJJNH-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.70
Rot. Bonds3

About 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 68770558) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
PubChem CID68770558
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(C(=O)C=Cc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C15H11F3N2O/c1-10-3-2-4-12(20-10)13(21)7-5-11-6-8-14(19-9-11)15(16,17)18/h2-9H,1H3
InChIKeyCLDHNODXXNJJNH-UHFFFAOYSA-N
XLogP3.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.70
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 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (CID 68770558) is 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is Cc1cccc(C(=O)C=Cc2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is CLDHNODXXNJJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c1-10-3-2-4-12(20-10)13(21)7-5-11-6-8-14(19-9-11)15(16,17)18/h2-9H,1H3.
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 292.26 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 68770558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).