[2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate

C10H12F3N3O2 — CID 66813130

IUPAC[2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate
SMILESCN(c1ccccn1)C(CN)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c1-16(7-4-2-3-5-15-7)8(6-14)18-9(17)10(11,12)13/h2-5,8H,6,14H2,1H3
InChIKeyHAABDDUYISVORI-UHFFFAOYSA-N
MW263.22 g/mol
LogP0.91
Rot. Bonds4

About [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate

[2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 66813130) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate
PubChem CID66813130
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name[2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate
SMILESCN(c1ccccn1)C(CN)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c1-16(7-4-2-3-5-15-7)8(6-14)18-9(17)10(11,12)13/h2-5,8H,6,14H2,1H3
InChIKeyHAABDDUYISVORI-UHFFFAOYSA-N
XLogP0.91
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate (CID 66813130) is [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate is CN(c1ccccn1)C(CN)OC(=O)C(F)(F)F.
What is the InChIKey of [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is HAABDDUYISVORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-16(7-4-2-3-5-15-7)8(6-14)18-9(17)10(11,12)13/h2-5,8H,6,14H2,1H3.
What are the key properties of [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate?
[2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 263.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[methyl(pyridin-2-yl)amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66813130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).