5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile

C16H15FN2O — CID 79034337

IUPAC5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
SMILESCOc1ccc(C)cc1CNc1ccc(F)cc1C#N
InChIInChI=1S/C16H15FN2O/c1-11-3-6-16(20-2)13(7-11)10-19-15-5-4-14(17)8-12(15)9-18/h3-8,19H,10H2,1-2H3
InChIKeyAEISKJAUDGKTIV-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.63
Rot. Bonds4

About 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile

5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile (PubChem CID 79034337) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
PubChem CID79034337
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
SMILESCOc1ccc(C)cc1CNc1ccc(F)cc1C#N
InChIInChI=1S/C16H15FN2O/c1-11-3-6-16(20-2)13(7-11)10-19-15-5-4-14(17)8-12(15)9-18/h3-8,19H,10H2,1-2H3
InChIKeyAEISKJAUDGKTIV-UHFFFAOYSA-N
XLogP3.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 104663974
4-fluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408473
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902701
2,3-difluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 61075554
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile (CID 79034337) is 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile is COc1ccc(C)cc1CNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
The InChIKey is AEISKJAUDGKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-11-3-6-16(20-2)13(7-11)10-19-15-5-4-14(17)8-12(15)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 79034337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).