[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid

C9H11BF3NO2 — CID 91758868

IUPAC[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
SMILESCN(C)c1ccc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C9H11BF3NO2/c1-14(2)8-4-3-6(9(11,12)13)5-7(8)10(15)16/h3-5,15-16H,1-2H3
InChIKeyWZXRLKLDBYCSGQ-UHFFFAOYSA-N
MW233.00 g/mol
LogP0.45
Rot. Bonds2

About [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid

[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 91758868) has the molecular formula C9H11BF3NO2 and a molecular weight of 233.00 g/mol. Its IUPAC name is [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID91758868
Molecular FormulaC9H11BF3NO2
Molecular Weight233.00 g/mol
Exact Mass233.08
IUPAC Name[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
SMILESCN(C)c1ccc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C9H11BF3NO2/c1-14(2)8-4-3-6(9(11,12)13)5-7(8)10(15)16/h3-5,15-16H,1-2H3
InChIKeyWZXRLKLDBYCSGQ-UHFFFAOYSA-N
XLogP0.45
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.00
LogP ≤ 50.45
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

[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
CID 162335325
N,N-dimethyl-4-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)aniline
CID 143549898
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine;N,N,2-trimethyl-4-(trifluoromethyl)aniline
CID 143086063
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
2-(3-aminopropyl)-N,N-dimethyl-4-(trifluoromethyl)aniline
CID 115113362
[2-cyclopropyl-4-(trifluoromethyl)phenyl]boronic acid
CID 66520859
1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
CID 78786564
2-[(E)-3-aminoprop-1-enyl]-N,N-dimethyl-4-(trifluoromethyl)aniline
CID 115111123
ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108849
1-[4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 75471105

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid (CID 91758868) is [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid is CN(C)c1ccc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is WZXRLKLDBYCSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF3NO2/c1-14(2)8-4-3-6(9(11,12)13)5-7(8)10(15)16/h3-5,15-16H,1-2H3.
What are the key properties of [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid?
[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 233.00 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 91758868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).