2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone

C12H13BrF2N2O — CID 157450613

IUPAC2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone
SMILESO=C(N1CCCCC1)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrF2N2O/c13-9-4-5-10(16-8-9)12(14,15)11(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyBSTHTIRNWSBWFV-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.95
Rot. Bonds2

About 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone

2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone (PubChem CID 157450613) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone
PubChem CID157450613
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone
SMILESO=C(N1CCCCC1)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrF2N2O/c13-9-4-5-10(16-8-9)12(14,15)11(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyBSTHTIRNWSBWFV-UHFFFAOYSA-N
XLogP2.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone (CID 157450613) is 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone is O=C(N1CCCCC1)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone?
The InChIKey is BSTHTIRNWSBWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c13-9-4-5-10(16-8-9)12(14,15)11(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone?
2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone has a molecular weight of 319.15 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-2,2-difluoro-1-piperidin-1-ylethanone is sourced from PubChem (CID 157450613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).