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

C11H13F3N2O2 — CID 103146954

IUPAC1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1ccnc(N)c1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-7-2-4-16-10(15)9(7)8(17)3-5-18-6-11(12,13)14/h2,4H,3,5-6H2,1H3,(H2,15,16)
InChIKeyCBHCWIIXXYBNKI-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.12
Rot. Bonds5

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

1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146954) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146954
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1ccnc(N)c1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-7-2-4-16-10(15)9(7)8(17)3-5-18-6-11(12,13)14/h2,4H,3,5-6H2,1H3,(H2,15,16)
InChIKeyCBHCWIIXXYBNKI-UHFFFAOYSA-N
XLogP2.12
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.12
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-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146954) is 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1ccnc(N)c1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is CBHCWIIXXYBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-7-2-4-16-10(15)9(7)8(17)3-5-18-6-11(12,13)14/h2,4H,3,5-6H2,1H3,(H2,15,16).
What are the key properties of 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 262.23 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methyl-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).