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

C21H13BF8 — CID 177045505

IUPAC(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane
SMILESCc1ccc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(F)c(C)c2F)c1F
InChIInChI=1S/C21H13BF8/c1-8-4-5-11(23)16(19(8)28)22(17-14(26)6-12(24)9(2)20(17)29)18-15(27)7-13(25)10(3)21(18)30/h4-7H,1-3H3
InChIKeyAWQPKNBVOVFRIA-UHFFFAOYSA-N
MW428.13 g/mol
LogP4.24
Rot. Bonds3

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

(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane (PubChem CID 177045505) has the molecular formula C21H13BF8 and a molecular weight of 428.13 g/mol. Its IUPAC name is (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane.

Molecular Properties

Compound Name(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane
PubChem CID177045505
Molecular FormulaC21H13BF8
Molecular Weight428.13 g/mol
Exact Mass428.10
IUPAC Name(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane
SMILESCc1ccc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(F)c(C)c2F)c1F
InChIInChI=1S/C21H13BF8/c1-8-4-5-11(23)16(19(8)28)22(17-14(26)6-12(24)9(2)20(17)29)18-15(27)7-13(25)10(3)21(18)30/h4-7H,1-3H3
InChIKeyAWQPKNBVOVFRIA-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.13
LogP ≤ 54.24
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
bis(2,4,6-trifluoro-3-methylphenyl)-[2,4,6-trifluoro-3-(trifluoromethyl)phenyl]borane
CID 159609966
(2,4,6-trifluoro-3-methylphenyl)boronic acid
CID 24901772
2-chloro-1,3,5-trifluoro-4-methylbenzene
CID 54150914
[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
CID 164532168
(2,6-difluorophenyl)-bis(2,4,6-trifluorophenyl)borane
CID 174149978
1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene
CID 160791382
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
CID 145237397
1,3-difluoro-2,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;1,3,4-trifluoro-2,5-dimethylbenzene
CID 160856568
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

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane?
The IUPAC name of (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane (CID 177045505) is (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane.
What is the SMILES notation for (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane?
The canonical SMILES for (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane is Cc1ccc(F)c(B(c2c(F)cc(F)c(C)c2F)c2c(F)cc(F)c(C)c2F)c1F.
What is the InChIKey of (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane?
The InChIKey is AWQPKNBVOVFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BF8/c1-8-4-5-11(23)16(19(8)28)22(17-14(26)6-12(24)9(2)20(17)29)18-15(27)7-13(25)10(3)21(18)30/h4-7H,1-3H3.
What are the key properties of (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane?
(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane has a molecular weight of 428.13 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane is sourced from PubChem (CID 177045505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).