1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone

C14H17BrFNO — CID 55257191

IUPAC1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone
SMILESCC(=O)C1CCCCN1Cc1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFNO/c1-10(18)14-4-2-3-7-17(14)9-11-5-6-12(16)8-13(11)15/h5-6,8,14H,2-4,7,9H2,1H3
InChIKeyIRWGBMYLQPJPEB-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.53
Rot. Bonds3

About 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone

1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone (PubChem CID 55257191) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone
PubChem CID55257191
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone
SMILESCC(=O)C1CCCCN1Cc1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFNO/c1-10(18)14-4-2-3-7-17(14)9-11-5-6-12(16)8-13(11)15/h5-6,8,14H,2-4,7,9H2,1H3
InChIKeyIRWGBMYLQPJPEB-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone?
The IUPAC name of 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone (CID 55257191) is 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone?
The canonical SMILES for 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone is CC(=O)C1CCCCN1Cc1ccc(F)cc1Br.
What is the InChIKey of 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone?
The InChIKey is IRWGBMYLQPJPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10(18)14-4-2-3-7-17(14)9-11-5-6-12(16)8-13(11)15/h5-6,8,14H,2-4,7,9H2,1H3.
What are the key properties of 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone?
1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone has a molecular weight of 314.20 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone is sourced from PubChem (CID 55257191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).