3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile

C9H10F2N4O — CID 103081466

IUPAC3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCCOCC(F)F
InChIInChI=1S/C9H10F2N4O/c10-8(11)6-16-4-3-15-9-7(5-12)13-1-2-14-9/h1-2,8H,3-4,6H2,(H,14,15)
InChIKeyVLTYGJDVLOHFTL-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.04
Rot. Bonds6

About 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile

3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile (PubChem CID 103081466) has the molecular formula C9H10F2N4O and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile
PubChem CID103081466
Molecular FormulaC9H10F2N4O
Molecular Weight228.20 g/mol
Exact Mass228.08
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCCOCC(F)F
InChIInChI=1S/C9H10F2N4O/c10-8(11)6-16-4-3-15-9-7(5-12)13-1-2-14-9/h1-2,8H,3-4,6H2,(H,14,15)
InChIKeyVLTYGJDVLOHFTL-UHFFFAOYSA-N
XLogP1.04
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile (CID 103081466) is 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile is N#Cc1nccnc1NCCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
The InChIKey is VLTYGJDVLOHFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4O/c10-8(11)6-16-4-3-15-9-7(5-12)13-1-2-14-9/h1-2,8H,3-4,6H2,(H,14,15).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile has a molecular weight of 228.20 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 103081466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).