[(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate

C9H8F3N3O2 — CID 87462425

IUPAC[(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ONC1(c2cnccn2)CC1)C(F)(F)F
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7(16)17-15-8(1-2-8)6-5-13-3-4-14-6/h3-5,15H,1-2H2
InChIKeyWKXKFBOSIBHZPZ-UHFFFAOYSA-N
MW247.18 g/mol
LogP1.08
Rot. Bonds3

About [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate

[(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate (PubChem CID 87462425) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate
PubChem CID87462425
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name[(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ONC1(c2cnccn2)CC1)C(F)(F)F
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7(16)17-15-8(1-2-8)6-5-13-3-4-14-6/h3-5,15H,1-2H2
InChIKeyWKXKFBOSIBHZPZ-UHFFFAOYSA-N
XLogP1.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate (CID 87462425) is [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate is O=C(ONC1(c2cnccn2)CC1)C(F)(F)F.
What is the InChIKey of [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate?
The InChIKey is WKXKFBOSIBHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)7(16)17-15-8(1-2-8)6-5-13-3-4-14-6/h3-5,15H,1-2H2.
What are the key properties of [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate?
[(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 247.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-pyrazin-2-ylcyclopropyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87462425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).