[2-cyano-4-(trifluoromethyl)phenyl]boronic acid

C8H5BF3NO2 — CID 53216599

IUPAC[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C8H5BF3NO2/c10-8(11,12)6-1-2-7(9(14)15)5(3-6)4-13/h1-3,14-15H
InChIKeyDELAZGQTKSRLPA-UHFFFAOYSA-N
MW214.94 g/mol
LogP0.26
Rot. Bonds1

About [2-cyano-4-(trifluoromethyl)phenyl]boronic acid

[2-cyano-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 53216599) has the molecular formula C8H5BF3NO2 and a molecular weight of 214.94 g/mol. Its IUPAC name is [2-cyano-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID53216599
Molecular FormulaC8H5BF3NO2
Molecular Weight214.94 g/mol
Exact Mass215.04
IUPAC Name[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C8H5BF3NO2/c10-8(11,12)6-1-2-7(9(14)15)5(3-6)4-13/h1-3,14-15H
InChIKeyDELAZGQTKSRLPA-UHFFFAOYSA-N
XLogP0.26
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.94
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
CID 162335325
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
2-(3-fluorophenyl)-5-(trifluoromethyl)benzonitrile
CID 46313217
2-(2-hydroxyphenoxy)-5-(trifluoromethyl)benzonitrile
CID 12805692
2-(N-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331029
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 63511664
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 115965207
[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
CID 91758868
[2-cyclopropyl-4-(trifluoromethyl)phenyl]boronic acid
CID 66520859

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-cyano-4-(trifluoromethyl)phenyl]boronic acid (CID 53216599) is [2-cyano-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-cyano-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-cyano-4-(trifluoromethyl)phenyl]boronic acid is N#Cc1cc(C(F)(F)F)ccc1B(O)O.
What is the InChIKey of [2-cyano-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is DELAZGQTKSRLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF3NO2/c10-8(11,12)6-1-2-7(9(14)15)5(3-6)4-13/h1-3,14-15H.
What are the key properties of [2-cyano-4-(trifluoromethyl)phenyl]boronic acid?
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 214.94 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 53216599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).