4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one

C23H20F3NO — CID 132578946

IUPAC4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(c2cccc(C)c2-c2ccccn2)C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO/c1-15-9-11-17(12-10-15)21(28)14-19(23(24,25)26)18-7-5-6-16(2)22(18)20-8-3-4-13-27-20/h3-13,19H,14H2,1-2H3
InChIKeyHRXKRXUGYCEMNS-UHFFFAOYSA-N
MW383.41 g/mol
LogP6.28
Rot. Bonds5

About 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one

4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one (PubChem CID 132578946) has the molecular formula C23H20F3NO and a molecular weight of 383.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one
PubChem CID132578946
Molecular FormulaC23H20F3NO
Molecular Weight383.41 g/mol
Exact Mass383.15
IUPAC Name4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(c2cccc(C)c2-c2ccccn2)C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO/c1-15-9-11-17(12-10-15)21(28)14-19(23(24,25)26)18-7-5-6-16(2)22(18)20-8-3-4-13-27-20/h3-13,19H,14H2,1-2H3
InChIKeyHRXKRXUGYCEMNS-UHFFFAOYSA-N
XLogP6.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one (CID 132578946) is 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one is Cc1ccc(C(=O)CC(c2cccc(C)c2-c2ccccn2)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one?
The InChIKey is HRXKRXUGYCEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO/c1-15-9-11-17(12-10-15)21(28)14-19(23(24,25)26)18-7-5-6-16(2)22(18)20-8-3-4-13-27-20/h3-13,19H,14H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one?
4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one has a molecular weight of 383.41 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one is sourced from PubChem (CID 132578946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).