1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone

C11H11BrF2N2O — CID 170726183

IUPAC1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1nc(Br)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C11H11BrF2N2O/c1-7(17)10-8(2-3-9(12)15-10)16-5-4-11(13,14)6-16/h2-3H,4-6H2,1H3
InChIKeyPOHBTQIVVWQQGZ-UHFFFAOYSA-N
MW305.12 g/mol
LogP2.89
Rot. Bonds2

About 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone

1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone (PubChem CID 170726183) has the molecular formula C11H11BrF2N2O and a molecular weight of 305.12 g/mol. Its IUPAC name is 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone
PubChem CID170726183
Molecular FormulaC11H11BrF2N2O
Molecular Weight305.12 g/mol
Exact Mass304.00
IUPAC Name1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1nc(Br)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C11H11BrF2N2O/c1-7(17)10-8(2-3-9(12)15-10)16-5-4-11(13,14)6-16/h2-3H,4-6H2,1H3
InChIKeyPOHBTQIVVWQQGZ-UHFFFAOYSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone (CID 170726183) is 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone is CC(=O)c1nc(Br)ccc1N1CCC(F)(F)C1.
What is the InChIKey of 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone?
The InChIKey is POHBTQIVVWQQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O/c1-7(17)10-8(2-3-9(12)15-10)16-5-4-11(13,14)6-16/h2-3H,4-6H2,1H3.
What are the key properties of 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone?
1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone has a molecular weight of 305.12 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 170726183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).