4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline

C26H24BF6NO2 — CID 90224362

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline
SMILESCC1(C)OB(c2ccc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C26H24BF6NO2/c1-23(2)24(3,4)36-27(35-23)19-9-15-22(16-10-19)34(20-11-5-17(6-12-20)25(28,29)30)21-13-7-18(8-14-21)26(31,32)33/h5-16H,1-4H3
InChIKeyDFIDGRIBLWJYLW-UHFFFAOYSA-N
MW507.28 g/mol
LogP7.49
Rot. Bonds4

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline (PubChem CID 90224362) has the molecular formula C26H24BF6NO2 and a molecular weight of 507.28 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline
PubChem CID90224362
Molecular FormulaC26H24BF6NO2
Molecular Weight507.28 g/mol
Exact Mass507.18
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline
SMILESCC1(C)OB(c2ccc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C26H24BF6NO2/c1-23(2)24(3,4)36-27(35-23)19-9-15-22(16-10-19)34(20-11-5-17(6-12-20)25(28,29)30)21-13-7-18(8-14-21)26(31,32)33/h5-16H,1-4H3
InChIKeyDFIDGRIBLWJYLW-UHFFFAOYSA-N
XLogP7.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.28
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline (CID 90224362) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline is CC1(C)OB(c2ccc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is DFIDGRIBLWJYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BF6NO2/c1-23(2)24(3,4)36-27(35-23)19-9-15-22(16-10-19)34(20-11-5-17(6-12-20)25(28,29)30)21-13-7-18(8-14-21)26(31,32)33/h5-16H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 507.28 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 90224362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).