N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine

C14H20BrF2N3 — CID 168665689

IUPACN-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nc(Br)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C14H20BrF2N3/c1-3-19(4-2)9-11-12(5-6-13(15)18-11)20-8-7-14(16,17)10-20/h5-6H,3-4,7-10H2,1-2H3
InChIKeyDZNZDMDYASPILQ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.53
Rot. Bonds5

About N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine

N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine (PubChem CID 168665689) has the molecular formula C14H20BrF2N3 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine
PubChem CID168665689
Molecular FormulaC14H20BrF2N3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC NameN-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nc(Br)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C14H20BrF2N3/c1-3-19(4-2)9-11-12(5-6-13(15)18-11)20-8-7-14(16,17)10-20/h5-6H,3-4,7-10H2,1-2H3
InChIKeyDZNZDMDYASPILQ-UHFFFAOYSA-N
XLogP3.53
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.53
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 N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine (CID 168665689) is N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine is CCN(CC)Cc1nc(Br)ccc1N1CCC(F)(F)C1.
What is the InChIKey of N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine?
The InChIKey is DZNZDMDYASPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N3/c1-3-19(4-2)9-11-12(5-6-13(15)18-11)20-8-7-14(16,17)10-20/h5-6H,3-4,7-10H2,1-2H3.
What are the key properties of N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine?
N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine has a molecular weight of 348.24 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 168665689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).