[4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane

C24H18BF9O2 — CID 144582365

IUPAC[4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane
SMILESFC(F)(F)Cc1ccc(B(c2ccc(CCOC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18BF9O2/c26-22(27,28)15-17-3-7-19(8-4-17)25(20-9-11-21(12-10-20)36-24(32,33)34)18-5-1-16(2-6-18)13-14-35-23(29,30)31/h1-12H,13-15H2
InChIKeyVODOEKZFYYWMJA-UHFFFAOYSA-N
MW520.20 g/mol
LogP5.29
Rot. Bonds8

About [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane

[4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane (PubChem CID 144582365) has the molecular formula C24H18BF9O2 and a molecular weight of 520.20 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane
PubChem CID144582365
Molecular FormulaC24H18BF9O2
Molecular Weight520.20 g/mol
Exact Mass520.13
IUPAC Name[4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane
SMILESFC(F)(F)Cc1ccc(B(c2ccc(CCOC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18BF9O2/c26-22(27,28)15-17-3-7-19(8-4-17)25(20-9-11-21(12-10-20)36-24(32,33)34)18-5-1-16(2-6-18)13-14-35-23(29,30)31/h1-12H,13-15H2
InChIKeyVODOEKZFYYWMJA-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.20
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane?
The IUPAC name of [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane (CID 144582365) is [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane.
What is the SMILES notation for [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane?
The canonical SMILES for [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane is FC(F)(F)Cc1ccc(B(c2ccc(CCOC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane?
The InChIKey is VODOEKZFYYWMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BF9O2/c26-22(27,28)15-17-3-7-19(8-4-17)25(20-9-11-21(12-10-20)36-24(32,33)34)18-5-1-16(2-6-18)13-14-35-23(29,30)31/h1-12H,13-15H2.
What are the key properties of [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane?
[4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane has a molecular weight of 520.20 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethyl)phenyl]-[4-[2-(trifluoromethoxy)ethyl]phenyl]-[4-(trifluoromethoxy)phenyl]borane is sourced from PubChem (CID 144582365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).