bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane

C21H12BF9 — CID 177045825

IUPACbis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane
SMILESCc1cc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(C)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H12BF9/c1-7-4-11(24)15(20(30)17(7)27)22(14-13(26)6-10(23)9(3)19(14)29)16-12(25)5-8(2)18(28)21(16)31/h4-6H,1-3H3
InChIKeyQYLMMXZURFFVES-UHFFFAOYSA-N
MW446.12 g/mol
LogP4.38
Rot. Bonds3

About bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane

bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane (PubChem CID 177045825) has the molecular formula C21H12BF9 and a molecular weight of 446.12 g/mol. Its IUPAC name is bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane.

Molecular Properties

Compound Namebis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane
PubChem CID177045825
Molecular FormulaC21H12BF9
Molecular Weight446.12 g/mol
Exact Mass446.09
IUPAC Namebis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane
SMILESCc1cc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(C)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H12BF9/c1-7-4-11(24)15(20(30)17(7)27)22(14-13(26)6-10(23)9(3)19(14)29)16-12(25)5-8(2)18(28)21(16)31/h4-6H,1-3H3
InChIKeyQYLMMXZURFFVES-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.12
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane
CID 177045505
bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane
CID 159609966
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane
CID 177045553
(2,4,6-trifluoro-3-methylphenyl)boronic acid
CID 24901772
1,3-difluoro-2,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;1,3,4-trifluoro-2,5-dimethylbenzene
CID 160856568
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
CID 145237397
1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,4,5-trimethylbenzene
CID 153368730
2-chloro-1,3,5-trifluoro-4-methylbenzene
CID 54150914
bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane
CID 177045543
(2,4-difluoro-5-methylphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045807
ethane;1,2,4,5-tetrafluoro-3-methylbenzene
CID 143259717
(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045857

Frequently Asked Questions

What is the IUPAC name of bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane?
The IUPAC name of bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane (CID 177045825) is bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane.
What is the SMILES notation for bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane?
The canonical SMILES for bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane is Cc1cc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(C)c(F)c2F)c(F)c1F.
What is the InChIKey of bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane?
The InChIKey is QYLMMXZURFFVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BF9/c1-7-4-11(24)15(20(30)17(7)27)22(14-13(26)6-10(23)9(3)19(14)29)16-12(25)5-8(2)18(28)21(16)31/h4-6H,1-3H3.
What are the key properties of bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane?
bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane has a molecular weight of 446.12 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane is sourced from PubChem (CID 177045825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).