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'}

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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).