3-(2-ethoxypropylamino)-5-fluorobenzonitrile

C12H15FN2O — CID 102817349

IUPAC3-(2-ethoxypropylamino)-5-fluorobenzonitrile
SMILESCCOC(C)CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H15FN2O/c1-3-16-9(2)8-15-12-5-10(7-14)4-11(13)6-12/h4-6,9,15H,3,8H2,1-2H3
InChIKeyCWOJNRIBYKPQSN-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.53
Rot. Bonds5

About 3-(2-ethoxypropylamino)-5-fluorobenzonitrile

3-(2-ethoxypropylamino)-5-fluorobenzonitrile (PubChem CID 102817349) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(2-ethoxypropylamino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-ethoxypropylamino)-5-fluorobenzonitrile
PubChem CID102817349
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-(2-ethoxypropylamino)-5-fluorobenzonitrile
SMILESCCOC(C)CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H15FN2O/c1-3-16-9(2)8-15-12-5-10(7-14)4-11(13)6-12/h4-6,9,15H,3,8H2,1-2H3
InChIKeyCWOJNRIBYKPQSN-UHFFFAOYSA-N
XLogP2.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-ethoxypropylamino)-5-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

3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 102819211
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
CID 102815411
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
3-[(1-ethylpiperidin-4-yl)methylamino]-5-fluorobenzonitrile
CID 102815985
3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
4-(2-ethoxypropylamino)-2,3-difluorobenzonitrile
CID 107934163
3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300
3,5-difluoro-N-(2-methylpropyl)aniline;hydrochloride
CID 47002202
3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
CID 102816061

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxypropylamino)-5-fluorobenzonitrile?
The IUPAC name of 3-(2-ethoxypropylamino)-5-fluorobenzonitrile (CID 102817349) is 3-(2-ethoxypropylamino)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2-ethoxypropylamino)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2-ethoxypropylamino)-5-fluorobenzonitrile is CCOC(C)CNc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(2-ethoxypropylamino)-5-fluorobenzonitrile?
The InChIKey is CWOJNRIBYKPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-3-16-9(2)8-15-12-5-10(7-14)4-11(13)6-12/h4-6,9,15H,3,8H2,1-2H3.
What are the key properties of 3-(2-ethoxypropylamino)-5-fluorobenzonitrile?
3-(2-ethoxypropylamino)-5-fluorobenzonitrile has a molecular weight of 222.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxypropylamino)-5-fluorobenzonitrile is sourced from PubChem (CID 102817349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).