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

C7H9BrF3NO — CID 67766798

IUPAC(3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@@H](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/t5-/m0/s1
InChIKeyBKEPLTVGMWTVSD-YFKPBYRVSA-N
MW260.05 g/mol
LogP1.93
Rot. Bonds1

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

(3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 67766798) has the molecular formula C7H9BrF3NO and a molecular weight of 260.05 g/mol. Its IUPAC name is (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID67766798
Molecular FormulaC7H9BrF3NO
Molecular Weight260.05 g/mol
Exact Mass258.98
IUPAC Name(3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@@H](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/t5-/m0/s1
InChIKeyBKEPLTVGMWTVSD-YFKPBYRVSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 67766798) is (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1[C@@H](Br)CCCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is BKEPLTVGMWTVSD-YFKPBYRVSA-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/t5-/m0/s1.
What are the key properties of (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-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 (3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 67766798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).