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

C29H37BF3NO3Si — CID 154712990

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2c(-c3ccccc3C(F)(F)F)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C29H37BF3NO3Si/c1-26(2,3)38(8,9)35-25-19-15-11-10-14-18(19)24(34)22(20-16-12-13-17-21(20)29(31,32)33)23(25)30-36-27(4,5)28(6,7)37-30/h10-17H,34H2,1-9H3
InChIKeyUJFXUOFLEZRVIJ-UHFFFAOYSA-N
MW543.51 g/mol
LogP7.79
Rot. Bonds4

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

4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine (PubChem CID 154712990) has the molecular formula C29H37BF3NO3Si and a molecular weight of 543.51 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine
PubChem CID154712990
Molecular FormulaC29H37BF3NO3Si
Molecular Weight543.51 g/mol
Exact Mass543.26
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2c(-c3ccccc3C(F)(F)F)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C29H37BF3NO3Si/c1-26(2,3)38(8,9)35-25-19-15-11-10-14-18(19)24(34)22(20-16-12-13-17-21(20)29(31,32)33)23(25)30-36-27(4,5)28(6,7)37-30/h10-17H,34H2,1-9H3
InChIKeyUJFXUOFLEZRVIJ-UHFFFAOYSA-N
XLogP7.79
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 57.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine (CID 154712990) is 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine is CC1(C)OB(c2c(-c3ccccc3C(F)(F)F)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine?
The InChIKey is UJFXUOFLEZRVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BF3NO3Si/c1-26(2,3)38(8,9)35-25-19-15-11-10-14-18(19)24(34)22(20-16-12-13-17-21(20)29(31,32)33)23(25)30-36-27(4,5)28(6,7)37-30/h10-17H,34H2,1-9H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine?
4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine has a molecular weight of 543.51 g/mol, XLogP of 7.79, 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-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trifluoromethyl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 154712990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).