1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine

C23H16BF6N — CID 102136116

IUPAC1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine
SMILESFC(F)(F)c1cc(B2C=Cc3ccccc3N2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16BF6N/c25-22(26,27)18-12-19(23(28,29)30)14-20(13-18)24-11-10-17-8-4-5-9-21(17)31(24)15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyOIPWUKCQVRDJRL-UHFFFAOYSA-N
MW431.19 g/mol
LogP6.20
Rot. Bonds3

About 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine

1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine (PubChem CID 102136116) has the molecular formula C23H16BF6N and a molecular weight of 431.19 g/mol. Its IUPAC name is 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine.

Molecular Properties

Compound Name1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine
PubChem CID102136116
Molecular FormulaC23H16BF6N
Molecular Weight431.19 g/mol
Exact Mass431.13
IUPAC Name1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine
SMILESFC(F)(F)c1cc(B2C=Cc3ccccc3N2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16BF6N/c25-22(26,27)18-12-19(23(28,29)30)14-20(13-18)24-11-10-17-8-4-5-9-21(17)31(24)15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyOIPWUKCQVRDJRL-UHFFFAOYSA-N
XLogP6.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.19
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine 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 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine?
The IUPAC name of 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine (CID 102136116) is 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine.
What is the SMILES notation for 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine?
The canonical SMILES for 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine is FC(F)(F)c1cc(B2C=Cc3ccccc3N2Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine?
The InChIKey is OIPWUKCQVRDJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BF6N/c25-22(26,27)18-12-19(23(28,29)30)14-20(13-18)24-11-10-17-8-4-5-9-21(17)31(24)15-16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine?
1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine has a molecular weight of 431.19 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzazaborinine is sourced from PubChem (CID 102136116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).