2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile

C11H13FN2O2 — CID 2805533

IUPAC2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile
SMILESCOC(CNc1cccc(F)c1C#N)OC
InChIInChI=1S/C11H13FN2O2/c1-15-11(16-2)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,11,14H,7H2,1-2H3
InChIKeyMZWANCRVZCHYEO-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.73
Rot. Bonds5

About 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile

2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile (PubChem CID 2805533) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile
PubChem CID2805533
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile
SMILESCOC(CNc1cccc(F)c1C#N)OC
InChIInChI=1S/C11H13FN2O2/c1-15-11(16-2)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,11,14H,7H2,1-2H3
InChIKeyMZWANCRVZCHYEO-UHFFFAOYSA-N
XLogP1.73
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile?
The IUPAC name of 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile (CID 2805533) is 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile is COC(CNc1cccc(F)c1C#N)OC.
What is the InChIKey of 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile?
The InChIKey is MZWANCRVZCHYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-15-11(16-2)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,11,14H,7H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile?
2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile has a molecular weight of 224.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylamino)-6-fluorobenzonitrile is sourced from PubChem (CID 2805533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).