2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile

C16H15FN2O2 — CID 4792985

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
SMILESCOc1ccc(CNc2cccc(F)c2C#N)cc1OC
InChIInChI=1S/C16H15FN2O2/c1-20-15-7-6-11(8-16(15)21-2)10-19-14-5-3-4-13(17)12(14)9-18/h3-8,19H,10H2,1-2H3
InChIKeyJRKLAWZNTDFRQT-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.33
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile

2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile (PubChem CID 4792985) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
PubChem CID4792985
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
SMILESCOc1ccc(CNc2cccc(F)c2C#N)cc1OC
InChIInChI=1S/C16H15FN2O2/c1-20-15-7-6-11(8-16(15)21-2)10-19-14-5-3-4-13(17)12(14)9-18/h3-8,19H,10H2,1-2H3
InChIKeyJRKLAWZNTDFRQT-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

Analyze 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile (CID 4792985) is 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile is COc1ccc(CNc2cccc(F)c2C#N)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
The InChIKey is JRKLAWZNTDFRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-20-15-7-6-11(8-16(15)21-2)10-19-14-5-3-4-13(17)12(14)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile?
2-[(3,4-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-[(3,4-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 4792985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).