5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine

C13H18BrF2N3O — CID 146212346

IUPAC5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine
SMILESNc1cc(Br)cnc1OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C13H18BrF2N3O/c14-10-8-11(17)12(18-9-10)20-7-1-4-19-5-2-13(15,16)3-6-19/h8-9H,1-7,17H2
InChIKeyURMVLTJQIOBCLT-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.93
Rot. Bonds5

About 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine

5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine (PubChem CID 146212346) has the molecular formula C13H18BrF2N3O and a molecular weight of 350.21 g/mol. Its IUPAC name is 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine
PubChem CID146212346
Molecular FormulaC13H18BrF2N3O
Molecular Weight350.21 g/mol
Exact Mass349.06
IUPAC Name5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine
SMILESNc1cc(Br)cnc1OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C13H18BrF2N3O/c14-10-8-11(17)12(18-9-10)20-7-1-4-19-5-2-13(15,16)3-6-19/h8-9H,1-7,17H2
InChIKeyURMVLTJQIOBCLT-UHFFFAOYSA-N
XLogP2.93
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine?
The IUPAC name of 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine (CID 146212346) is 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine.
What is the SMILES notation for 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine?
The canonical SMILES for 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine is Nc1cc(Br)cnc1OCCCN1CCC(F)(F)CC1.
What is the InChIKey of 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine?
The InChIKey is URMVLTJQIOBCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N3O/c14-10-8-11(17)12(18-9-10)20-7-1-4-19-5-2-13(15,16)3-6-19/h8-9H,1-7,17H2.
What are the key properties of 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine?
5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine has a molecular weight of 350.21 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(4,4-difluoropiperidin-1-yl)propoxy]pyridin-3-amine is sourced from PubChem (CID 146212346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).