1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one

C9H14BrF2NO — CID 126991383

IUPAC1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)N1CCCC(Br)C1
InChIInChI=1S/C9H14BrF2NO/c1-9(11,12)5-8(14)13-4-2-3-7(10)6-13/h7H,2-6H2,1H3
InChIKeyAHVKAHLNNSGCMY-UHFFFAOYSA-N
MW270.12 g/mol
LogP2.42
Rot. Bonds2

About 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one

1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one (PubChem CID 126991383) has the molecular formula C9H14BrF2NO and a molecular weight of 270.12 g/mol. Its IUPAC name is 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one.

Molecular Properties

Compound Name1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one
PubChem CID126991383
Molecular FormulaC9H14BrF2NO
Molecular Weight270.12 g/mol
Exact Mass269.02
IUPAC Name1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)N1CCCC(Br)C1
InChIInChI=1S/C9H14BrF2NO/c1-9(11,12)5-8(14)13-4-2-3-7(10)6-13/h7H,2-6H2,1H3
InChIKeyAHVKAHLNNSGCMY-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 52.42
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

3-Bromo-1-(piperidin-1-yl)propan-1-one
CID 4469044
1-(4-Bromopiperidin-1-yl)ethan-1-one
CID 22894003
1-(3-Bromopiperidin-1-yl)ethan-1-one
CID 66569142
2-Bromo-1-(1-piperidinyl)-1-propanone
CID 13036606
3-Bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 22403796
(3R)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 53686441
1-(4,4-Difluoropiperidin-1-yl)propan-1-one
CID 57999007
2,2-Difluoro-1-piperidin-1-ylpropan-1-one
CID 58122725
4,4,4-Trifluoro-1-piperidin-1-ylbutan-1-one
CID 65710548
(3S)-3-bromo-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 67766798
2,2-Difluoro-1-piperidin-1-ylbutan-1-one
CID 68248731
1-(4,4-Difluoropiperidin-1-yl)butan-1-one
CID 68260793

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one?
The IUPAC name of 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one (CID 126991383) is 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one.
What is the SMILES notation for 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one?
The canonical SMILES for 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one is CC(F)(F)CC(=O)N1CCCC(Br)C1.
What is the InChIKey of 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one?
The InChIKey is AHVKAHLNNSGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO/c1-9(11,12)5-8(14)13-4-2-3-7(10)6-13/h7H,2-6H2,1H3.
What are the key properties of 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one?
1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one has a molecular weight of 270.12 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopiperidin-1-yl)-3,3-difluorobutan-1-one is sourced from PubChem (CID 126991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).