azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid

C8H8BF6NO2 — CID 162335325

IUPACazane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
SMILESN.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H5BF6O2.H3N/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;/h1-3,16-17H;1H3
InChIKeyXNLMBYRXFZGECH-UHFFFAOYSA-N
MW274.96 g/mol
LogP1.57
Rot. Bonds1

About azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid

azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid (PubChem CID 162335325) has the molecular formula C8H8BF6NO2 and a molecular weight of 274.96 g/mol. Its IUPAC name is azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Nameazane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
PubChem CID162335325
Molecular FormulaC8H8BF6NO2
Molecular Weight274.96 g/mol
Exact Mass275.06
IUPAC Nameazane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
SMILESN.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H5BF6O2.H3N/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;/h1-3,16-17H;1H3
InChIKeyXNLMBYRXFZGECH-UHFFFAOYSA-N
XLogP1.57
TPSA75.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.96
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
CID 91758868
[2-cyclopropyl-4-(trifluoromethyl)phenyl]boronic acid
CID 66520859
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
[2-(1-methoxyethenyl)-4-(trifluoromethyl)phenyl]boronic acid
CID 66837584
[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid
CID 56737670
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
CID 69128224
[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
CID 58734126

Frequently Asked Questions

What is the IUPAC name of azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid (CID 162335325) is azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid is N.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid?
The InChIKey is XNLMBYRXFZGECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF6O2.H3N/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;/h1-3,16-17H;1H3.
What are the key properties of azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid?
azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid has a molecular weight of 274.96 g/mol, XLogP of 1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 162335325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).