4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile

C12H15FN2O — CID 107667022

IUPAC4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
SMILESCCNCCCOc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-2-15-6-3-7-16-12-5-4-10(9-14)8-11(12)13/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyMIWIEYMYWALYIM-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.08
Rot. Bonds6

About 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile

4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile (PubChem CID 107667022) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
PubChem CID107667022
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
SMILESCCNCCCOc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-2-15-6-3-7-16-12-5-4-10(9-14)8-11(12)13/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyMIWIEYMYWALYIM-UHFFFAOYSA-N
XLogP2.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(ethylamino)propoxy]-3-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-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
CID 107670437
4-[[2-(ethylamino)-1,3-thiazol-5-yl]methoxy]-3-fluorobenzonitrile
CID 107668134
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile (CID 107667022) is 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile is CCNCCCOc1ccc(C#N)cc1F.
What is the InChIKey of 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile?
The InChIKey is MIWIEYMYWALYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-2-15-6-3-7-16-12-5-4-10(9-14)8-11(12)13/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile?
4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile has a molecular weight of 222.26 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107667022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).