2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole

C27H37BF2N2 — CID 132594751

IUPAC2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)B1C(F)F
InChIInChI=1S/C27H37BF2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)31-15-16-32(28(31)27(29)30)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20,27H,1-8H3
InChIKeyTUJYWSICHQVFTO-UHFFFAOYSA-N
MW438.42 g/mol
LogP8.27
Rot. Bonds7

About 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole

2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole (PubChem CID 132594751) has the molecular formula C27H37BF2N2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole.

Molecular Properties

Compound Name2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole
PubChem CID132594751
Molecular FormulaC27H37BF2N2
Molecular Weight438.42 g/mol
Exact Mass438.30
IUPAC Name2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)B1C(F)F
InChIInChI=1S/C27H37BF2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)31-15-16-32(28(31)27(29)30)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20,27H,1-8H3
InChIKeyTUJYWSICHQVFTO-UHFFFAOYSA-N
XLogP8.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 58.27
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-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole?
The IUPAC name of 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole (CID 132594751) is 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole.
What is the SMILES notation for 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole?
The canonical SMILES for 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)B1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole?
The InChIKey is TUJYWSICHQVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BF2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)31-15-16-32(28(31)27(29)30)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20,27H,1-8H3.
What are the key properties of 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole?
2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole has a molecular weight of 438.42 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborole is sourced from PubChem (CID 132594751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).