(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane

C21H9BF12 — CID 158044942

IUPAC(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)cc(B(c2cc(F)c(C(F)(F)F)c(F)c2)c2cc(F)c(C(F)(F)F)c(F)c2)cc1F
InChIInChI=1S/C21H9BF12/c1-8-12(23)2-9(3-13(8)24)22(10-4-14(25)18(15(26)5-10)20(29,30)31)11-6-16(27)19(17(28)7-11)21(32,33)34/h2-7H,1H3
InChIKeyGKCDRXWXEVOTSJ-UHFFFAOYSA-N
MW500.09 g/mol
LogP5.38
Rot. Bonds3

About (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane

(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane (PubChem CID 158044942) has the molecular formula C21H9BF12 and a molecular weight of 500.09 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
PubChem CID158044942
Molecular FormulaC21H9BF12
Molecular Weight500.09 g/mol
Exact Mass500.06
IUPAC Name(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)cc(B(c2cc(F)c(C(F)(F)F)c(F)c2)c2cc(F)c(C(F)(F)F)c(F)c2)cc1F
InChIInChI=1S/C21H9BF12/c1-8-12(23)2-9(3-13(8)24)22(10-4-14(25)18(15(26)5-10)20(29,30)31)11-6-16(27)19(17(28)7-11)21(32,33)34/h2-7H,1H3
InChIKeyGKCDRXWXEVOTSJ-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
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 (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
The IUPAC name of (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane (CID 158044942) is (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
The canonical SMILES for (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane is Cc1c(F)cc(B(c2cc(F)c(C(F)(F)F)c(F)c2)c2cc(F)c(C(F)(F)F)c(F)c2)cc1F.
What is the InChIKey of (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
The InChIKey is GKCDRXWXEVOTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9BF12/c1-8-12(23)2-9(3-13(8)24)22(10-4-14(25)18(15(26)5-10)20(29,30)31)11-6-16(27)19(17(28)7-11)21(32,33)34/h2-7H,1H3.
What are the key properties of (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane has a molecular weight of 500.09 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 158044942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).