2-(2-ethoxyethylamino)-6-fluorobenzonitrile

C11H13FN2O — CID 43580651

IUPAC2-(2-ethoxyethylamino)-6-fluorobenzonitrile
SMILESCCOCCNc1cccc(F)c1C#N
InChIInChI=1S/C11H13FN2O/c1-2-15-7-6-14-11-5-3-4-10(12)9(11)8-13/h3-5,14H,2,6-7H2,1H3
InChIKeyYIENWCQRJORFRI-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.15
Rot. Bonds5

About 2-(2-ethoxyethylamino)-6-fluorobenzonitrile

2-(2-ethoxyethylamino)-6-fluorobenzonitrile (PubChem CID 43580651) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-(2-ethoxyethylamino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-ethoxyethylamino)-6-fluorobenzonitrile
PubChem CID43580651
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name2-(2-ethoxyethylamino)-6-fluorobenzonitrile
SMILESCCOCCNc1cccc(F)c1C#N
InChIInChI=1S/C11H13FN2O/c1-2-15-7-6-14-11-5-3-4-10(12)9(11)8-13/h3-5,14H,2,6-7H2,1H3
InChIKeyYIENWCQRJORFRI-UHFFFAOYSA-N
XLogP2.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-ethoxyethylamino)-6-fluorobenzonitrile?
The IUPAC name of 2-(2-ethoxyethylamino)-6-fluorobenzonitrile (CID 43580651) is 2-(2-ethoxyethylamino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(2-ethoxyethylamino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(2-ethoxyethylamino)-6-fluorobenzonitrile is CCOCCNc1cccc(F)c1C#N.
What is the InChIKey of 2-(2-ethoxyethylamino)-6-fluorobenzonitrile?
The InChIKey is YIENWCQRJORFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-2-15-7-6-14-11-5-3-4-10(12)9(11)8-13/h3-5,14H,2,6-7H2,1H3.
What are the key properties of 2-(2-ethoxyethylamino)-6-fluorobenzonitrile?
2-(2-ethoxyethylamino)-6-fluorobenzonitrile has a molecular weight of 208.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylamino)-6-fluorobenzonitrile is sourced from PubChem (CID 43580651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).