4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol

C24H25BF3NO — CID 56661647

IUPAC4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol
SMILESCc1cccc(C)c1B(c1c(C)cccc1C)N(CC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C24H25BF3NO/c1-16-7-5-8-17(2)22(16)25(23-18(3)9-6-10-19(23)4)29(15-24(26,27)28)20-11-13-21(30)14-12-20/h5-14,30H,15H2,1-4H3
InChIKeyUGCKEDUYGRKYAN-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.80
Rot. Bonds5

About 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol

4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol (PubChem CID 56661647) has the molecular formula C24H25BF3NO and a molecular weight of 411.28 g/mol. Its IUPAC name is 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol.

Molecular Properties

Compound Name4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol
PubChem CID56661647
Molecular FormulaC24H25BF3NO
Molecular Weight411.28 g/mol
Exact Mass411.20
IUPAC Name4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol
SMILESCc1cccc(C)c1B(c1c(C)cccc1C)N(CC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C24H25BF3NO/c1-16-7-5-8-17(2)22(16)25(23-18(3)9-6-10-19(23)4)29(15-24(26,27)28)20-11-13-21(30)14-12-20/h5-14,30H,15H2,1-4H3
InChIKeyUGCKEDUYGRKYAN-UHFFFAOYSA-N
XLogP4.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.80
H-Bond Donors ≤ 51
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-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol?
The IUPAC name of 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol (CID 56661647) is 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol.
What is the SMILES notation for 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol?
The canonical SMILES for 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol is Cc1cccc(C)c1B(c1c(C)cccc1C)N(CC(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol?
The InChIKey is UGCKEDUYGRKYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BF3NO/c1-16-7-5-8-17(2)22(16)25(23-18(3)9-6-10-19(23)4)29(15-24(26,27)28)20-11-13-21(30)14-12-20/h5-14,30H,15H2,1-4H3.
What are the key properties of 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol?
4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol has a molecular weight of 411.28 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,6-dimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol is sourced from PubChem (CID 56661647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).