[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone

C13H14BrF2NO — CID 80661009

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
SMILESO=C(c1cccc(F)c1F)N1CCCCC1CBr
InChIInChI=1S/C13H14BrF2NO/c14-8-9-4-1-2-7-17(9)13(18)10-5-3-6-11(15)12(10)16/h3,5-6,9H,1-2,4,7-8H2
InChIKeyZCDYMIASYXYXIN-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.35
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone (PubChem CID 80661009) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
PubChem CID80661009
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
SMILESO=C(c1cccc(F)c1F)N1CCCCC1CBr
InChIInChI=1S/C13H14BrF2NO/c14-8-9-4-1-2-7-17(9)13(18)10-5-3-6-11(15)12(10)16/h3,5-6,9H,1-2,4,7-8H2
InChIKeyZCDYMIASYXYXIN-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.35
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

[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150
1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 116639495
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
[2-(2-aminoethyl)piperidin-1-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956136
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
methyl 2-[1-(2-bromo-3-fluorobenzoyl)piperidin-2-yl]acetate
CID 81499432
[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80662604
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 79757723
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone (CID 80661009) is [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone is O=C(c1cccc(F)c1F)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone?
The InChIKey is ZCDYMIASYXYXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-8-9-4-1-2-7-17(9)13(18)10-5-3-6-11(15)12(10)16/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone has a molecular weight of 318.16 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone is sourced from PubChem (CID 80661009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).