3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one

C7H9BrF3NO — CID 22403796

IUPAC3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(Br)CCCN1CC(F)(F)F
InChIInChI=1S/C7H9BrF3NO/c8-5-2-1-3-12(6(5)13)4-7(9,10)11/h5H,1-4H2
InChIKeyBKEPLTVGMWTVSD-UHFFFAOYSA-N
MW260.05 g/mol
LogP1.93
Rot. Bonds1

About 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 22403796) has the molecular formula C7H9BrF3NO and a molecular weight of 260.05 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID22403796
Molecular FormulaC7H9BrF3NO
Molecular Weight260.05 g/mol
Exact Mass258.98
IUPAC Name3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(Br)CCCN1CC(F)(F)F
InChIInChI=1S/C7H9BrF3NO/c8-5-2-1-3-12(6(5)13)4-7(9,10)11/h5H,1-4H2
InChIKeyBKEPLTVGMWTVSD-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.05
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-1-methylpiperidin-2-one
CID 12189837
3-Bromo-1-ethylpiperidin-2-one
CID 21388332
2-Bromo-2,2-difluoro-1-piperidino-1-ethanone
CID 3695244
1-(Trifluoromethyl)piperidin-2-one
CID 21660038
(3R)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 53686441
1-(Difluoromethyl)piperidin-2-one
CID 67630804
(3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 67766798
1-(2,2,2-Trifluoroethyl)piperidin-2-one
CID 69085532
1-(2,2-Difluoroethyl)piperidin-2-one
CID 169030828
2-Bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
CID 11184908
2-Bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 62856929
3-Bromo-1-(3,3,3-trifluoropropyl)piperidin-2-one
CID 64236845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 22403796) is 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1C(Br)CCCN1CC(F)(F)F.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is BKEPLTVGMWTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3NO/c8-5-2-1-3-12(6(5)13)4-7(9,10)11/h5H,1-4H2.
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 260.05 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 22403796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).