6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one

C13H13BrF3NO — CID 121433165

IUPAC6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one
SMILESCC1(c2cccc(Br)c2)CC(C(F)(F)F)CC(=O)N1
InChIInChI=1S/C13H13BrF3NO/c1-12(8-3-2-4-10(14)5-8)7-9(13(15,16)17)6-11(19)18-12/h2-5,9H,6-7H2,1H3,(H,18,19)
InChIKeyDLAISJIKWGRAPS-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.75
Rot. Bonds1

About 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one

6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one (PubChem CID 121433165) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one
PubChem CID121433165
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one
SMILESCC1(c2cccc(Br)c2)CC(C(F)(F)F)CC(=O)N1
InChIInChI=1S/C13H13BrF3NO/c1-12(8-3-2-4-10(14)5-8)7-9(13(15,16)17)6-11(19)18-12/h2-5,9H,6-7H2,1H3,(H,18,19)
InChIKeyDLAISJIKWGRAPS-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one (CID 121433165) is 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one is CC1(c2cccc(Br)c2)CC(C(F)(F)F)CC(=O)N1.
What is the InChIKey of 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one?
The InChIKey is DLAISJIKWGRAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c1-12(8-3-2-4-10(14)5-8)7-9(13(15,16)17)6-11(19)18-12/h2-5,9H,6-7H2,1H3,(H,18,19).
What are the key properties of 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one?
6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one has a molecular weight of 336.15 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 121433165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).