1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one

C15H18BrF2NO — CID 106272548

IUPAC1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2NO/c16-13-5-6-14(17)12(15(13)18)8-11(20)4-3-10-2-1-7-19-9-10/h5-6,10,19H,1-4,7-9H2
InChIKeyKNTWQQYAWROIRD-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one

1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one (PubChem CID 106272548) has the molecular formula C15H18BrF2NO and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one
PubChem CID106272548
Molecular FormulaC15H18BrF2NO
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2NO/c16-13-5-6-14(17)12(15(13)18)8-11(20)4-3-10-2-1-7-19-9-10/h5-6,10,19H,1-4,7-9H2
InChIKeyKNTWQQYAWROIRD-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.62
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

1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562297
1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one
CID 116562155
1-(2,6-difluoro-3-methylphenyl)-3-piperidin-3-ylpropan-1-one
CID 116562387
1-(4-fluoro-2-methylphenyl)-4-piperidin-3-ylbutan-2-one
CID 114350384
1-(2-chloro-4-fluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562301
1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606101
1-(2-bromo-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116605919
N-(4-bromo-2,3-dichlorophenyl)-3-piperidin-3-ylpropanamide
CID 107790274
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-bromo-4-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814288
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
CID 106266013

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one (CID 106272548) is 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one is O=C(CCC1CCCNC1)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one?
The InChIKey is KNTWQQYAWROIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO/c16-13-5-6-14(17)12(15(13)18)8-11(20)4-3-10-2-1-7-19-9-10/h5-6,10,19H,1-4,7-9H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one?
1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one has a molecular weight of 346.22 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 106272548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).