(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one

C12H12BrF2NO — CID 95362471

IUPAC(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
SMILESO=C1[C@H](Br)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C12H12BrF2NO/c13-10-2-1-5-16(12(10)17)7-8-3-4-9(14)6-11(8)15/h3-4,6,10H,1-2,5,7H2/t10-/m1/s1
InChIKeyNJNXVDXLFSMGPK-SNVBAGLBSA-N
MW304.13 g/mol
LogP2.85
Rot. Bonds2

About (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one

(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one (PubChem CID 95362471) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
PubChem CID95362471
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
SMILESO=C1[C@H](Br)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C12H12BrF2NO/c13-10-2-1-5-16(12(10)17)7-8-3-4-9(14)6-11(8)15/h3-4,6,10H,1-2,5,7H2/t10-/m1/s1
InChIKeyNJNXVDXLFSMGPK-SNVBAGLBSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.85
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

(3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one
CID 124620830
1-[(2,4-difluorophenyl)methyl]-3-(methylamino)pyrrolidin-2-one
CID 62228510
3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 154754850
(3R)-1-[(2,4-difluorophenyl)methyl]-3-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]piperidin-2-one
CID 124621841
(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one
CID 99827186
(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one
CID 124887838
(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
CID 124882110
1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
CID 64882658
(3R)-N-[(3R)-1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl]oxolane-3-carboxamide
CID 99832836
1-[(2,4-difluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 64879364
5-[[(3R)-1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl]amino]pyridine-2-carbonitrile
CID 125138338
(3R)-1-[(2,4-difluorophenyl)methyl]-3-[methyl(2-pyrazol-1-ylethyl)amino]piperidin-2-one
CID 99827562

Frequently Asked Questions

What is the IUPAC name of (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The IUPAC name of (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one (CID 95362471) is (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The canonical SMILES for (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one is O=C1[C@H](Br)CCCN1Cc1ccc(F)cc1F.
What is the InChIKey of (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The InChIKey is NJNXVDXLFSMGPK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-10-2-1-5-16(12(10)17)7-8-3-4-9(14)6-11(8)15/h3-4,6,10H,1-2,5,7H2/t10-/m1/s1.
What are the key properties of (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one?
(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one has a molecular weight of 304.13 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95362471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).