1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one

C11H14F2N2O2 — CID 103147038

IUPAC1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESNc1ncccc1CC(=O)CCOCC(F)F
InChIInChI=1S/C11H14F2N2O2/c12-10(13)7-17-5-3-9(16)6-8-2-1-4-15-11(8)14/h1-2,4,10H,3,5-7H2,(H2,14,15)
InChIKeyWGIFGTPPLKELCT-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.45
Rot. Bonds7

About 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one

1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one (PubChem CID 103147038) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one
PubChem CID103147038
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESNc1ncccc1CC(=O)CCOCC(F)F
InChIInChI=1S/C11H14F2N2O2/c12-10(13)7-17-5-3-9(16)6-8-2-1-4-15-11(8)14/h1-2,4,10H,3,5-7H2,(H2,14,15)
InChIKeyWGIFGTPPLKELCT-UHFFFAOYSA-N
XLogP1.45
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.45
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 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one?
The IUPAC name of 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one (CID 103147038) is 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one?
The canonical SMILES for 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one is Nc1ncccc1CC(=O)CCOCC(F)F.
What is the InChIKey of 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one?
The InChIKey is WGIFGTPPLKELCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c12-10(13)7-17-5-3-9(16)6-8-2-1-4-15-11(8)14/h1-2,4,10H,3,5-7H2,(H2,14,15).
What are the key properties of 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one?
1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one has a molecular weight of 244.24 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-pyridinyl)-4-(2,2-difluoroethoxy)butan-2-one is sourced from PubChem (CID 103147038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).