2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane

C21H16BF6NO — CID 10960839

IUPAC2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1cccc(B(OCCc2ccccn2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16BF6NO/c23-20(24,25)15-5-3-7-17(13-15)22(30-12-10-19-9-1-2-11-29-19)18-8-4-6-16(14-18)21(26,27)28/h1-9,11,13-14H,10,12H2
InChIKeyPJYJCHJWWZBNAS-UHFFFAOYSA-N
MW423.17 g/mol
LogP4.48
Rot. Bonds6

About 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane

2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane (PubChem CID 10960839) has the molecular formula C21H16BF6NO and a molecular weight of 423.17 g/mol. Its IUPAC name is 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane
PubChem CID10960839
Molecular FormulaC21H16BF6NO
Molecular Weight423.17 g/mol
Exact Mass423.12
IUPAC Name2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1cccc(B(OCCc2ccccn2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16BF6NO/c23-20(24,25)15-5-3-7-17(13-15)22(30-12-10-19-9-1-2-11-29-19)18-8-4-6-16(14-18)21(26,27)28/h1-9,11,13-14H,10,12H2
InChIKeyPJYJCHJWWZBNAS-UHFFFAOYSA-N
XLogP4.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.17
LogP ≤ 54.48
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 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane?
The IUPAC name of 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane (CID 10960839) is 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane?
The canonical SMILES for 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane is FC(F)(F)c1cccc(B(OCCc2ccccn2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane?
The InChIKey is PJYJCHJWWZBNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BF6NO/c23-20(24,25)15-5-3-7-17(13-15)22(30-12-10-19-9-1-2-11-29-19)18-8-4-6-16(14-18)21(26,27)28/h1-9,11,13-14H,10,12H2.
What are the key properties of 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane?
2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane has a molecular weight of 423.17 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 10960839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).