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

C11H13F3N2O2 — CID 103147008

IUPAC1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESNc1ccncc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)7-18-4-2-9(17)5-8-6-16-3-1-10(8)15/h1,3,6H,2,4-5,7H2,(H2,15,16)
InChIKeyZANVFWQCGRWBMX-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.74
Rot. Bonds6

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

1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103147008) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103147008
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESNc1ccncc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)7-18-4-2-9(17)5-8-6-16-3-1-10(8)15/h1,3,6H,2,4-5,7H2,(H2,15,16)
InChIKeyZANVFWQCGRWBMX-UHFFFAOYSA-N
XLogP1.74
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.74
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-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103147008) is 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is Nc1ccncc1CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is ZANVFWQCGRWBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)7-18-4-2-9(17)5-8-6-16-3-1-10(8)15/h1,3,6H,2,4-5,7H2,(H2,15,16).
What are the key properties of 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 262.23 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103147008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).