6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine

C20H19BF3N — CID 162409885

IUPAC6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine
SMILESCc1cc(C)c(B2C=CC=C(c3ccc(C(F)(F)F)cc3)N2)c(C)c1
InChIInChI=1S/C20H19BF3N/c1-13-11-14(2)19(15(3)12-13)21-10-4-5-18(25-21)16-6-8-17(9-7-16)20(22,23)24/h4-12,25H,1-3H3
InChIKeyZUHUIRKGQLHNHH-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.57
Rot. Bonds2

About 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine

6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine (PubChem CID 162409885) has the molecular formula C20H19BF3N and a molecular weight of 341.19 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine
PubChem CID162409885
Molecular FormulaC20H19BF3N
Molecular Weight341.19 g/mol
Exact Mass341.16
IUPAC Name6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine
SMILESCc1cc(C)c(B2C=CC=C(c3ccc(C(F)(F)F)cc3)N2)c(C)c1
InChIInChI=1S/C20H19BF3N/c1-13-11-14(2)19(15(3)12-13)21-10-4-5-18(25-21)16-6-8-17(9-7-16)20(22,23)24/h4-12,25H,1-3H3
InChIKeyZUHUIRKGQLHNHH-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine (CID 162409885) is 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine is Cc1cc(C)c(B2C=CC=C(c3ccc(C(F)(F)F)cc3)N2)c(C)c1.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine?
The InChIKey is ZUHUIRKGQLHNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BF3N/c1-13-11-14(2)19(15(3)12-13)21-10-4-5-18(25-21)16-6-8-17(9-7-16)20(22,23)24/h4-12,25H,1-3H3.
What are the key properties of 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine?
6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine has a molecular weight of 341.19 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)-1H-azaborinine is sourced from PubChem (CID 162409885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).