4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

C28H37BFNO3Si — CID 154713240

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2c(-c3ccc(F)cc3)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C28H37BFNO3Si/c1-26(2,3)35(8,9)32-25-21-13-11-10-12-20(21)24(31)22(18-14-16-19(30)17-15-18)23(25)29-33-27(4,5)28(6,7)34-29/h10-17H,31H2,1-9H3
InChIKeyGVUXXJYSPPIMMS-UHFFFAOYSA-N
MW493.50 g/mol
LogP6.91
Rot. Bonds4

About 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (PubChem CID 154713240) has the molecular formula C28H37BFNO3Si and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
PubChem CID154713240
Molecular FormulaC28H37BFNO3Si
Molecular Weight493.50 g/mol
Exact Mass493.26
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2c(-c3ccc(F)cc3)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C28H37BFNO3Si/c1-26(2,3)35(8,9)32-25-21-13-11-10-12-20(21)24(31)22(18-14-16-19(30)17-15-18)23(25)29-33-27(4,5)28(6,7)34-29/h10-17H,31H2,1-9H3
InChIKeyGVUXXJYSPPIMMS-UHFFFAOYSA-N
XLogP6.91
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine 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-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (CID 154713240) is 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is CC1(C)OB(c2c(-c3ccc(F)cc3)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The InChIKey is GVUXXJYSPPIMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BFNO3Si/c1-26(2,3)35(8,9)32-25-21-13-11-10-12-20(21)24(31)22(18-14-16-19(30)17-15-18)23(25)29-33-27(4,5)28(6,7)34-29/h10-17H,31H2,1-9H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine has a molecular weight of 493.50 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is sourced from PubChem (CID 154713240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).