1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one

C13H13BrF3NO — CID 64854771

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one
SMILESCC1CC(=O)CCN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO/c1-8-6-10(19)4-5-18(8)9-2-3-12(14)11(7-9)13(15,16)17/h2-3,7-8H,4-6H2,1H3
InChIKeyZCDFNYNPSRPLFI-UHFFFAOYSA-N
MW336.15 g/mol
LogP4.03
Rot. Bonds1

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one (PubChem CID 64854771) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one
PubChem CID64854771
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one
SMILESCC1CC(=O)CCN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO/c1-8-6-10(19)4-5-18(8)9-2-3-12(14)11(7-9)13(15,16)17/h2-3,7-8H,4-6H2,1H3
InChIKeyZCDFNYNPSRPLFI-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one (CID 64854771) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one is CC1CC(=O)CCN1c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one?
The InChIKey is ZCDFNYNPSRPLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c1-8-6-10(19)4-5-18(8)9-2-3-12(14)11(7-9)13(15,16)17/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one?
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one has a molecular weight of 336.15 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperidin-4-one is sourced from PubChem (CID 64854771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).