3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one

C12H12BrF2NO — CID 106264603

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2NO/c13-9-1-2-10(14)8(12(9)15)5-7-6-16-4-3-11(7)17/h1-2,7,16H,3-6H2
InChIKeyGIRWKZPWHVCNKQ-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.45
Rot. Bonds2

About 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one

3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one (PubChem CID 106264603) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one
PubChem CID106264603
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2NO/c13-9-1-2-10(14)8(12(9)15)5-7-6-16-4-3-11(7)17/h1-2,7,16H,3-6H2
InChIKeyGIRWKZPWHVCNKQ-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 106264594
3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one
CID 127013321
3-[(3,5-difluorophenyl)methyl]piperidin-4-one
CID 105404516
3-[(7-fluoro-2-methyl-1H-indol-3-yl)methyl]piperidin-4-one
CID 84638147
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
3-(hydroxymethyl)piperidin-4-one
CID 154392175
1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide
CID 106264875
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 114165846
3-[(3-bromo-2,6-difluorophenyl)methoxy]-4-methylpiperidine
CID 106264583
4-bromo-3-fluoro-2-(pyrrolidin-3-ylmethyl)phenol
CID 84810264
1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 106272548
5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106264888

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one (CID 106264603) is 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one is O=C1CCNCC1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one?
The InChIKey is GIRWKZPWHVCNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-9-1-2-10(14)8(12(9)15)5-7-6-16-4-3-11(7)17/h1-2,7,16H,3-6H2.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one?
3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one has a molecular weight of 304.13 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 106264603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).