(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one

C12H12BrF2NO2 — CID 95362468

IUPAC(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
SMILESO=C1[C@@H](Br)CCCN1c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H12BrF2NO2/c13-10-2-1-7-16(11(10)17)8-3-5-9(6-4-8)18-12(14)15/h3-6,10,12H,1-2,7H2/t10-/m0/s1
InChIKeyFJRKFTBJZQAFBX-JTQLQIEISA-N
MW320.13 g/mol
LogP3.18
Rot. Bonds3

About (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one

(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one (PubChem CID 95362468) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
PubChem CID95362468
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
SMILESO=C1[C@@H](Br)CCCN1c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H12BrF2NO2/c13-10-2-1-7-16(11(10)17)8-3-5-9(6-4-8)18-12(14)15/h3-6,10,12H,1-2,7H2/t10-/m0/s1
InChIKeyFJRKFTBJZQAFBX-JTQLQIEISA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]-2,2-difluoroacetamide
CID 99842219
2-(4-aminophenyl)-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]acetamide
CID 119806116
3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline
CID 162228515
3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
CID 122031444
3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one
CID 63788916
(2S)-2-amino-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]-4-methylpentanamide
CID 119806156
N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]piperidine-2-carboxamide;hydrochloride
CID 119336385
3-amino-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]benzamide
CID 119806136
2-amino-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]-3-methoxypropanamide;hydrochloride
CID 120990960
3-bromo-1-(4-fluorophenyl)pyrrolidin-2-one
CID 63788392
3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 63790358
N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119806147

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one?
The IUPAC name of (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one (CID 95362468) is (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one?
The canonical SMILES for (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one is O=C1[C@@H](Br)CCCN1c1ccc(OC(F)F)cc1.
What is the InChIKey of (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one?
The InChIKey is FJRKFTBJZQAFBX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c13-10-2-1-7-16(11(10)17)8-3-5-9(6-4-8)18-12(14)15/h3-6,10,12H,1-2,7H2/t10-/m0/s1.
What are the key properties of (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one?
(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one has a molecular weight of 320.13 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one is sourced from PubChem (CID 95362468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).