bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane

C21H9BF12 — CID 159609966

IUPACbis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)cc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(F)c(C(F)(F)F)c2F)c1F
InChIInChI=1S/C21H9BF12/c1-6-8(23)3-11(26)15(18(6)29)22(16-12(27)4-9(24)7(2)19(16)30)17-13(28)5-10(25)14(20(17)31)21(32,33)34/h3-5H,1-2H3
InChIKeyHWLHILURCVKOLN-UHFFFAOYSA-N
MW500.09 g/mol
LogP5.09
Rot. Bonds3

About bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane

bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane (PubChem CID 159609966) has the molecular formula C21H9BF12 and a molecular weight of 500.09 g/mol. Its IUPAC name is bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Namebis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane
PubChem CID159609966
Molecular FormulaC21H9BF12
Molecular Weight500.09 g/mol
Exact Mass500.06
IUPAC Namebis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)cc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(F)c(C(F)(F)F)c2F)c1F
InChIInChI=1S/C21H9BF12/c1-6-8(23)3-11(26)15(18(6)29)22(16-12(27)4-9(24)7(2)19(16)30)17-13(28)5-10(25)14(20(17)31)21(32,33)34/h3-5H,1-2H3
InChIKeyHWLHILURCVKOLN-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane
CID 177045825
(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane
CID 177045505
(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
CID 158044942
(2,4,6-trifluoro-3-methylphenyl)boronic acid
CID 24901772
(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
CID 174104854
2,4,6-trifluoro-3-(trifluoromethyl)benzaldehyde
CID 19995599
1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene
CID 170917204
1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
CID 169336513
2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
CID 2777996
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
2-chloro-1,3,5-trifluoro-4-methylbenzene
CID 54150914
3,5-difluoro-2,4-dimethylbenzenethiol
CID 175617271

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane?
The IUPAC name of bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane (CID 159609966) is bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane?
The canonical SMILES for bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane is Cc1c(F)cc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(F)c(C(F)(F)F)c2F)c1F.
What is the InChIKey of bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane?
The InChIKey is HWLHILURCVKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9BF12/c1-6-8(23)3-11(26)15(18(6)29)22(16-12(27)4-9(24)7(2)19(16)30)17-13(28)5-10(25)14(20(17)31)21(32,33)34/h3-5H,1-2H3.
What are the key properties of bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane?
bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane has a molecular weight of 500.09 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 159609966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).