(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane

C22H15BF8 — CID 174192227

IUPAC(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane
SMILESCc1cc(B(c2cc(C)cc(C(F)(F)F)c2)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15BF8/c1-12-6-14(21(26,27)28)10-16(8-12)23(20-18(24)4-3-5-19(20)25)17-9-13(2)7-15(11-17)22(29,30)31/h3-11H,1-2H3
InChIKeyPNOKZYCVOCPAQS-UHFFFAOYSA-N
MW442.16 g/mol
LogP5.14
Rot. Bonds3

About (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane

(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane (PubChem CID 174192227) has the molecular formula C22H15BF8 and a molecular weight of 442.16 g/mol. Its IUPAC name is (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane
PubChem CID174192227
Molecular FormulaC22H15BF8
Molecular Weight442.16 g/mol
Exact Mass442.11
IUPAC Name(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane
SMILESCc1cc(B(c2cc(C)cc(C(F)(F)F)c2)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15BF8/c1-12-6-14(21(26,27)28)10-16(8-12)23(20-18(24)4-3-5-19(20)25)17-9-13(2)7-15(11-17)22(29,30)31/h3-11H,1-2H3
InChIKeyPNOKZYCVOCPAQS-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.16
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane?
The IUPAC name of (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane (CID 174192227) is (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane?
The canonical SMILES for (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane is Cc1cc(B(c2cc(C)cc(C(F)(F)F)c2)c2c(F)cccc2F)cc(C(F)(F)F)c1.
What is the InChIKey of (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane?
The InChIKey is PNOKZYCVOCPAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BF8/c1-12-6-14(21(26,27)28)10-16(8-12)23(20-18(24)4-3-5-19(20)25)17-9-13(2)7-15(11-17)22(29,30)31/h3-11H,1-2H3.
What are the key properties of (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane?
(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane has a molecular weight of 442.16 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 174192227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).