2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile

C9H14F2N4O2 — CID 118422938

IUPAC2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile
SMILESCOCCOC(F)(F)CNC(C#N)C(N)C#N
InChIInChI=1S/C9H14F2N4O2/c1-16-2-3-17-9(10,11)6-15-8(5-13)7(14)4-12/h7-8,15H,2-3,6,14H2,1H3
InChIKeyINSCLNNJXPUCFG-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.43
Rot. Bonds8

About 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile

2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile (PubChem CID 118422938) has the molecular formula C9H14F2N4O2 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile.

Molecular Properties

Compound Name2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile
PubChem CID118422938
Molecular FormulaC9H14F2N4O2
Molecular Weight248.23 g/mol
Exact Mass248.11
IUPAC Name2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile
SMILESCOCCOC(F)(F)CNC(C#N)C(N)C#N
InChIInChI=1S/C9H14F2N4O2/c1-16-2-3-17-9(10,11)6-15-8(5-13)7(14)4-12/h7-8,15H,2-3,6,14H2,1H3
InChIKeyINSCLNNJXPUCFG-UHFFFAOYSA-N
XLogP-0.43
TPSA104.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile?
The IUPAC name of 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile (CID 118422938) is 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile.
What is the SMILES notation for 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile?
The canonical SMILES for 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile is COCCOC(F)(F)CNC(C#N)C(N)C#N.
What is the InChIKey of 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile?
The InChIKey is INSCLNNJXPUCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O2/c1-16-2-3-17-9(10,11)6-15-8(5-13)7(14)4-12/h7-8,15H,2-3,6,14H2,1H3.
What are the key properties of 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile?
2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile has a molecular weight of 248.23 g/mol, XLogP of -0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile is sourced from PubChem (CID 118422938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).