5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile

C15H12ClFN2O — CID 103756629

IUPAC5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
SMILESCOc1ccc(NCc2ccc(F)c(C#N)c2)cc1Cl
InChIInChI=1S/C15H12ClFN2O/c1-20-15-5-3-12(7-13(15)16)19-9-10-2-4-14(17)11(6-10)8-18/h2-7,19H,9H2,1H3
InChIKeyFONCCWFPLJHNHZ-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.97
Rot. Bonds4

About 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile

5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile (PubChem CID 103756629) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
PubChem CID103756629
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
SMILESCOc1ccc(NCc2ccc(F)c(C#N)c2)cc1Cl
InChIInChI=1S/C15H12ClFN2O/c1-20-15-5-3-12(7-13(15)16)19-9-10-2-4-14(17)11(6-10)8-18/h2-7,19H,9H2,1H3
InChIKeyFONCCWFPLJHNHZ-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.97
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

5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
CID 55057823
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile (CID 103756629) is 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile is COc1ccc(NCc2ccc(F)c(C#N)c2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is FONCCWFPLJHNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c1-20-15-5-3-12(7-13(15)16)19-9-10-2-4-14(17)11(6-10)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 290.73 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103756629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).