3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one

C10H12BrF3N2O2 — CID 103962035

IUPAC3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one
SMILESNc1cn(CCCOCC(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C10H12BrF3N2O2/c11-7-4-16(5-8(15)9(7)17)2-1-3-18-6-10(12,13)14/h4-5H,1-3,6,15H2
InChIKeyQQXMKNRVLDNUQJ-UHFFFAOYSA-N
MW329.12 g/mol
LogP2.16
Rot. Bonds5

About 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one

3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one (PubChem CID 103962035) has the molecular formula C10H12BrF3N2O2 and a molecular weight of 329.12 g/mol. Its IUPAC name is 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one
PubChem CID103962035
Molecular FormulaC10H12BrF3N2O2
Molecular Weight329.12 g/mol
Exact Mass328.00
IUPAC Name3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one
SMILESNc1cn(CCCOCC(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C10H12BrF3N2O2/c11-7-4-16(5-8(15)9(7)17)2-1-3-18-6-10(12,13)14/h4-5H,1-3,6,15H2
InChIKeyQQXMKNRVLDNUQJ-UHFFFAOYSA-N
XLogP2.16
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 52.16
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 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one (CID 103962035) is 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one is Nc1cn(CCCOCC(F)(F)F)cc(Br)c1=O.
What is the InChIKey of 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one?
The InChIKey is QQXMKNRVLDNUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2/c11-7-4-16(5-8(15)9(7)17)2-1-3-18-6-10(12,13)14/h4-5H,1-3,6,15H2.
What are the key properties of 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one?
3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one has a molecular weight of 329.12 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-4-one is sourced from PubChem (CID 103962035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).