3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile

C16H15FN2O — CID 103913700

IUPAC3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
SMILESCCOc1ccc(NCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C16H15FN2O/c1-2-20-15-8-6-14(7-9-15)19-11-13-5-3-4-12(10-18)16(13)17/h3-9,19H,2,11H2,1H3
InChIKeyMAGKBQQIDMAAMM-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.71
Rot. Bonds5

About 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile

3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile (PubChem CID 103913700) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
PubChem CID103913700
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
SMILESCCOc1ccc(NCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C16H15FN2O/c1-2-20-15-8-6-14(7-9-15)19-11-13-5-3-4-12(10-18)16(13)17/h3-9,19H,2,11H2,1H3
InChIKeyMAGKBQQIDMAAMM-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
N-[(2-chloro-3-fluorophenyl)methyl]-4-ethoxyaniline
CID 112651757
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 107114498
4-ethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 964344
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
CID 114841290
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile (CID 103913700) is 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile is CCOc1ccc(NCc2cccc(C#N)c2F)cc1.
What is the InChIKey of 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is MAGKBQQIDMAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-2-20-15-8-6-14(7-9-15)19-11-13-5-3-4-12(10-18)16(13)17/h3-9,19H,2,11H2,1H3.
What are the key properties of 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile?
3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103913700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).