4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile

C25H32FN3O2Si — CID 67504429

IUPAC4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H32FN3O2Si/c1-16(2)32(17(3)4,18(5)6)31-24-13-21(30-7)12-22(25(24)26)23(15-28)29-20-10-8-19(14-27)9-11-20/h8-13,16-18,23,29H,1-7H3
InChIKeySTWXOSAMEOMDAL-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.94
Rot. Bonds9

About 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile

4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile (PubChem CID 67504429) has the molecular formula C25H32FN3O2Si and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile
PubChem CID67504429
Molecular FormulaC25H32FN3O2Si
Molecular Weight453.63 g/mol
Exact Mass453.22
IUPAC Name4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H32FN3O2Si/c1-16(2)32(17(3)4,18(5)6)31-24-13-21(30-7)12-22(25(24)26)23(15-28)29-20-10-8-19(14-27)9-11-20/h8-13,16-18,23,29H,1-7H3
InChIKeySTWXOSAMEOMDAL-UHFFFAOYSA-N
XLogP6.94
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile 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 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile?
The IUPAC name of 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile (CID 67504429) is 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile?
The InChIKey is STWXOSAMEOMDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2Si/c1-16(2)32(17(3)4,18(5)6)31-24-13-21(30-7)12-22(25(24)26)23(15-28)29-20-10-8-19(14-27)9-11-20/h8-13,16-18,23,29H,1-7H3.
What are the key properties of 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile?
4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile has a molecular weight of 453.63 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 67504429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).