4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile

C16H15FN2O2 — CID 28575181

IUPAC4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2F)cc1OC
InChIInChI=1S/C16H15FN2O2/c1-20-15-6-5-13(8-16(15)21-2)19-10-12-4-3-11(9-18)7-14(12)17/h3-8,19H,10H2,1-2H3
InChIKeyXGEBHOKYESNUTG-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.33
Rot. Bonds5

About 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile

4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile (PubChem CID 28575181) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
PubChem CID28575181
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2F)cc1OC
InChIInChI=1S/C16H15FN2O2/c1-20-15-6-5-13(8-16(15)21-2)19-10-12-4-3-11(9-18)7-14(12)17/h3-8,19H,10H2,1-2H3
InChIKeyXGEBHOKYESNUTG-UHFFFAOYSA-N
XLogP3.33
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111803287
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
CID 60716258
4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789219
3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 107038187

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile (CID 28575181) is 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile is COc1ccc(NCc2ccc(C#N)cc2F)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is XGEBHOKYESNUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-20-15-6-5-13(8-16(15)21-2)19-10-12-4-3-11(9-18)7-14(12)17/h3-8,19H,10H2,1-2H3.
What are the key properties of 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile?
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 28575181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).