4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile

C15H21FN2O2 — CID 82966288

IUPAC4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile
SMILESCCOCCN(CCOCC)c1ccc(C#N)c(F)c1
InChIInChI=1S/C15H21FN2O2/c1-3-19-9-7-18(8-10-20-4-2)14-6-5-13(12-17)15(16)11-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyZQOUCAQGTNIKOU-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.58
Rot. Bonds9

About 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile

4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile (PubChem CID 82966288) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile
PubChem CID82966288
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile
SMILESCCOCCN(CCOCC)c1ccc(C#N)c(F)c1
InChIInChI=1S/C15H21FN2O2/c1-3-19-9-7-18(8-10-20-4-2)14-6-5-13(12-17)15(16)11-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyZQOUCAQGTNIKOU-UHFFFAOYSA-N
XLogP2.58
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(dipropylamino)-2-fluorobenzonitrile
CID 115366969
2-chloro-4-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226542
ethyl 2-[4-cyano-3-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 115367316
4-chloro-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226350
2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 115367259
2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253
2-fluoro-4-(4-fluoro-N-methylanilino)benzonitrile
CID 113295659
N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81036224
5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 63695956
2-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551917
2-[4-[bis[2-(hydroxymethoxy)ethyl]amino]-N-(2-ethoxyethyl)anilino]ethoxymethanol
CID 158626212
2-(N-(2-amino-2-oxoethyl)-4-cyano-3-fluoroanilino)acetamide
CID 115367475

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile?
The IUPAC name of 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile (CID 82966288) is 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile is CCOCCN(CCOCC)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile?
The InChIKey is ZQOUCAQGTNIKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-3-19-9-7-18(8-10-20-4-2)14-6-5-13(12-17)15(16)11-14/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile?
4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile has a molecular weight of 280.34 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile is sourced from PubChem (CID 82966288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).