4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile

C17H14FN3O2 — CID 59517247

IUPAC4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile
SMILESCOc1cc(OC)c(F)c(C(C#N)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H14FN3O2/c1-22-13-7-14(17(18)16(8-13)23-2)15(10-20)21-12-5-3-11(9-19)4-6-12/h3-8,15,21H,1-2H3
InChIKeyNBBJSPMNEGDCKK-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.39
Rot. Bonds5

About 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile

4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile (PubChem CID 59517247) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile
PubChem CID59517247
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile
SMILESCOc1cc(OC)c(F)c(C(C#N)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H14FN3O2/c1-22-13-7-14(17(18)16(8-13)23-2)15(10-20)21-12-5-3-11(9-19)4-6-12/h3-8,15,21H,1-2H3
InChIKeyNBBJSPMNEGDCKK-UHFFFAOYSA-N
XLogP3.39
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile (CID 59517247) is 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile is COc1cc(OC)c(F)c(C(C#N)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile?
The InChIKey is NBBJSPMNEGDCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-22-13-7-14(17(18)16(8-13)23-2)15(10-20)21-12-5-3-11(9-19)4-6-12/h3-8,15,21H,1-2H3.
What are the key properties of 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile?
4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile has a molecular weight of 311.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 59517247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).