3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline

C13H17BF3NO2 — CID 53217135

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
SMILESCC1(C)OB(c2cc(N)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H17BF3NO2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(15,16)17)6-10(18)7-9/h5-7H,18H2,1-4H3
InChIKeyMBZAVZRGXBFAPQ-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.59
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 53217135) has the molecular formula C13H17BF3NO2 and a molecular weight of 287.09 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
PubChem CID53217135
Molecular FormulaC13H17BF3NO2
Molecular Weight287.09 g/mol
Exact Mass287.13
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
SMILESCC1(C)OB(c2cc(N)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H17BF3NO2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(15,16)17)6-10(18)7-9/h5-7H,18H2,1-4H3
InChIKeyMBZAVZRGXBFAPQ-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline (CID 53217135) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline is CC1(C)OB(c2cc(N)cc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is MBZAVZRGXBFAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(15,16)17)6-10(18)7-9/h5-7H,18H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 287.09 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 53217135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).