5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile

C19H28BFN2O3 — CID 163672015

IUPAC5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile
SMILESCCOB(OC(C)(C)CC)c1cc(F)c(NC2CCOCC2)c(C#N)c1
InChIInChI=1S/C19H28BFN2O3/c1-5-19(3,4)26-20(25-6-2)15-11-14(13-22)18(17(21)12-15)23-16-7-9-24-10-8-16/h11-12,16,23H,5-10H2,1-4H3
InChIKeyJDJKXMXNGQVNHE-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.23
Rot. Bonds8

About 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile

5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile (PubChem CID 163672015) has the molecular formula C19H28BFN2O3 and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile
PubChem CID163672015
Molecular FormulaC19H28BFN2O3
Molecular Weight362.25 g/mol
Exact Mass362.22
IUPAC Name5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile
SMILESCCOB(OC(C)(C)CC)c1cc(F)c(NC2CCOCC2)c(C#N)c1
InChIInChI=1S/C19H28BFN2O3/c1-5-19(3,4)26-20(25-6-2)15-11-14(13-22)18(17(21)12-15)23-16-7-9-24-10-8-16/h11-12,16,23H,5-10H2,1-4H3
InChIKeyJDJKXMXNGQVNHE-UHFFFAOYSA-N
XLogP3.23
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)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 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile?
The IUPAC name of 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile (CID 163672015) is 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile.
What is the SMILES notation for 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile?
The canonical SMILES for 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile is CCOB(OC(C)(C)CC)c1cc(F)c(NC2CCOCC2)c(C#N)c1.
What is the InChIKey of 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile?
The InChIKey is JDJKXMXNGQVNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BFN2O3/c1-5-19(3,4)26-20(25-6-2)15-11-14(13-22)18(17(21)12-15)23-16-7-9-24-10-8-16/h11-12,16,23H,5-10H2,1-4H3.
What are the key properties of 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile?
5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile has a molecular weight of 362.25 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethoxy(2-methylbutan-2-yloxy)boranyl]-3-fluoro-2-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 163672015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).