N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine

C27H20B2F3NO4 — CID 100921234

IUPACN-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine
SMILESFC(F)(F)c1ccc(N(B2Oc3ccccc3O2)C(CB2Oc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C27H20B2F3NO4/c30-27(31,32)20-14-16-21(17-15-20)33(29-36-25-12-6-7-13-26(25)37-29)22(19-8-2-1-3-9-19)18-28-34-23-10-4-5-11-24(23)35-28/h1-17,22H,18H2
InChIKeyIPFPWRODEXIWPP-UHFFFAOYSA-N
MW501.08 g/mol
LogP6.67
Rot. Bonds6

About N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine

N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine (PubChem CID 100921234) has the molecular formula C27H20B2F3NO4 and a molecular weight of 501.08 g/mol. Its IUPAC name is N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine.

Molecular Properties

Compound NameN-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine
PubChem CID100921234
Molecular FormulaC27H20B2F3NO4
Molecular Weight501.08 g/mol
Exact Mass501.15
IUPAC NameN-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine
SMILESFC(F)(F)c1ccc(N(B2Oc3ccccc3O2)C(CB2Oc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C27H20B2F3NO4/c30-27(31,32)20-14-16-21(17-15-20)33(29-36-25-12-6-7-13-26(25)37-29)22(19-8-2-1-3-9-19)18-28-34-23-10-4-5-11-24(23)35-28/h1-17,22H,18H2
InChIKeyIPFPWRODEXIWPP-UHFFFAOYSA-N
XLogP6.67
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.08
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine?
The IUPAC name of N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine (CID 100921234) is N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine.
What is the SMILES notation for N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine?
The canonical SMILES for N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine is FC(F)(F)c1ccc(N(B2Oc3ccccc3O2)C(CB2Oc3ccccc3O2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine?
The InChIKey is IPFPWRODEXIWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20B2F3NO4/c30-27(31,32)20-14-16-21(17-15-20)33(29-36-25-12-6-7-13-26(25)37-29)22(19-8-2-1-3-9-19)18-28-34-23-10-4-5-11-24(23)35-28/h1-17,22H,18H2.
What are the key properties of N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine?
N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine has a molecular weight of 501.08 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine is sourced from PubChem (CID 100921234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).