2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile

C13H17FN2O2 — CID 81093722

IUPAC2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
SMILESCCOC(CNc1cccc(F)c1C#N)OCC
InChIInChI=1S/C13H17FN2O2/c1-3-17-13(18-4-2)9-16-12-7-5-6-11(14)10(12)8-15/h5-7,13,16H,3-4,9H2,1-2H3
InChIKeyPMFRASNCPURWIN-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.51
Rot. Bonds7

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

2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile (PubChem CID 81093722) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
PubChem CID81093722
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
SMILESCCOC(CNc1cccc(F)c1C#N)OCC
InChIInChI=1S/C13H17FN2O2/c1-3-17-13(18-4-2)9-16-12-7-5-6-11(14)10(12)8-15/h5-7,13,16H,3-4,9H2,1-2H3
InChIKeyPMFRASNCPURWIN-UHFFFAOYSA-N
XLogP2.51
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.51
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-diethoxyethylamino)-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

Related Compounds

2-Fluoro-6-morpholinobenzonitrile
CID 654627
4-[(2-Methoxyethyl)amino]benzonitrile
CID 28411076
2-Fluoro-6-(2-hydroxyethylamino)benzonitrile
CID 2804365
2-(2,2-Dimethoxyethylamino)-6-fluorobenzonitrile
CID 2805533
2-Fluoro-6-[3-(oxolan-3-ylmethoxy)propylamino]benzonitrile
CID 72003508
2-Fluoro-6-[3-(oxan-4-ylmethoxy)propylamino]benzonitrile
CID 72003542
3-Fluoro-4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]benzonitrile
CID 72148812
1,3-Dioxolane-2-methanamine, N-(2,6-dimethylphenyl)-
CID 104710
2-Chloro-6-(2,2-dimethoxyethylamino)benzonitrile
CID 2805525
Ethyl 2-(3-fluoro-2-methylanilino)acetate
CID 302639
2-(1,4-Dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile
CID 43580261
2-Fluoro-6-[(1-methoxypropan-2-yl)amino]benzonitrile
CID 60662358

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile?
The IUPAC name of 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile (CID 81093722) is 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile is CCOC(CNc1cccc(F)c1C#N)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile?
The InChIKey is PMFRASNCPURWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-3-17-13(18-4-2)9-16-12-7-5-6-11(14)10(12)8-15/h5-7,13,16H,3-4,9H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile?
2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile has a molecular weight of 252.29 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile is sourced from PubChem (CID 81093722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).