3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile

C15H12F2N2O — CID 43380821

IUPAC3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2F)cc1F
InChIInChI=1S/C15H12F2N2O/c1-20-15-5-4-12(7-14(15)17)19-9-11-3-2-10(8-18)6-13(11)16/h2-7,19H,9H2,1H3
InChIKeyYLTKBHINLFRWBX-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.46
Rot. Bonds4

About 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile

3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile (PubChem CID 43380821) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
PubChem CID43380821
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2F)cc1F
InChIInChI=1S/C15H12F2N2O/c1-20-15-5-4-12(7-14(15)17)19-9-11-3-2-10(8-18)6-13(11)16/h2-7,19H,9H2,1H3
InChIKeyYLTKBHINLFRWBX-UHFFFAOYSA-N
XLogP3.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.46
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

4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
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 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile (CID 43380821) is 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile is COc1ccc(NCc2ccc(C#N)cc2F)cc1F.
What is the InChIKey of 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
The InChIKey is YLTKBHINLFRWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-20-15-5-4-12(7-14(15)17)19-9-11-3-2-10(8-18)6-13(11)16/h2-7,19H,9H2,1H3.
What are the key properties of 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 43380821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).