6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one

C12H15F3N2O — CID 159653258

IUPAC6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one
SMILESCC(C)C(=O)C(Cc1ncccn1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O/c1-8(2)11(18)9(7-12(13,14)15)6-10-16-4-3-5-17-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyZGNXOCZIFJFTJU-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.81
Rot. Bonds5

About 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one

6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one (PubChem CID 159653258) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one
PubChem CID159653258
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one
SMILESCC(C)C(=O)C(Cc1ncccn1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O/c1-8(2)11(18)9(7-12(13,14)15)6-10-16-4-3-5-17-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyZGNXOCZIFJFTJU-UHFFFAOYSA-N
XLogP2.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
The IUPAC name of 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one (CID 159653258) is 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one is CC(C)C(=O)C(Cc1ncccn1)CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
The InChIKey is ZGNXOCZIFJFTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-8(2)11(18)9(7-12(13,14)15)6-10-16-4-3-5-17-10/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one has a molecular weight of 260.26 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-4-(pyrimidin-2-ylmethyl)hexan-3-one is sourced from PubChem (CID 159653258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).