(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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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).