2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile

C16H15FN2O2 — CID 31664189

IUPAC2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
SMILESCOc1ccc(OC)c(CNc2cccc(F)c2C#N)c1
InChIInChI=1S/C16H15FN2O2/c1-20-12-6-7-16(21-2)11(8-12)10-19-15-5-3-4-14(17)13(15)9-18/h3-8,19H,10H2,1-2H3
InChIKeyZJKMHGQHNCSAIV-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.33
Rot. Bonds5

About 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile

2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile (PubChem CID 31664189) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
PubChem CID31664189
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
SMILESCOc1ccc(OC)c(CNc2cccc(F)c2C#N)c1
InChIInChI=1S/C16H15FN2O2/c1-20-12-6-7-16(21-2)11(8-12)10-19-15-5-3-4-14(17)13(15)9-18/h3-8,19H,10H2,1-2H3
InChIKeyZJKMHGQHNCSAIV-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

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Related Compounds

2-[(2-fluoro-4-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107804560
2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 43580194
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133287453
2-fluoro-6-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]benzonitrile
CID 60507745
2,3-difluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 61075554
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
N-(2-cyano-3-fluorophenyl)-2-(2-methoxyphenyl)acetamide
CID 43580433
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
2-[(2,5-dichlorophenyl)methylamino]-6-fluorobenzonitrile
CID 65316370

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile (CID 31664189) is 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile is COc1ccc(OC)c(CNc2cccc(F)c2C#N)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
The InChIKey is ZJKMHGQHNCSAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-20-12-6-7-16(21-2)11(8-12)10-19-15-5-3-4-14(17)13(15)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
2-[(2,5-dimethoxyphenyl)methylamino]-6-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 2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 31664189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).