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

C7H7BF3NO2 — CID 68785619

IUPAC[2-amino-5-(trifluoromethyl)phenyl]boronic acid
SMILESNc1ccc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C7H7BF3NO2/c9-7(10,11)4-1-2-6(12)5(3-4)8(13)14/h1-3,13-14H,12H2
InChIKeyGBIGUIVUUCIHGT-UHFFFAOYSA-N
MW204.94 g/mol
LogP-0.03
Rot. Bonds1

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

[2-amino-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 68785619) has the molecular formula C7H7BF3NO2 and a molecular weight of 204.94 g/mol. Its IUPAC name is [2-amino-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-amino-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID68785619
Molecular FormulaC7H7BF3NO2
Molecular Weight204.94 g/mol
Exact Mass205.05
IUPAC Name[2-amino-5-(trifluoromethyl)phenyl]boronic acid
SMILESNc1ccc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C7H7BF3NO2/c9-7(10,11)4-1-2-6(12)5(3-4)8(13)14/h1-3,13-14H,12H2
InChIKeyGBIGUIVUUCIHGT-UHFFFAOYSA-N
XLogP-0.03
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.94
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
CID 162335325
[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
CID 91758868
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
2-(azetidin-1-yl)-5-(trifluoromethyl)aniline
CID 58829519
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 11506603
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
[2-cyclopropyl-4-(trifluoromethyl)phenyl]boronic acid
CID 66520859
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
CID 69128224
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]boronic acid (CID 68785619) is [2-amino-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-amino-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-amino-5-(trifluoromethyl)phenyl]boronic acid is Nc1ccc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of [2-amino-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is GBIGUIVUUCIHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF3NO2/c9-7(10,11)4-1-2-6(12)5(3-4)8(13)14/h1-3,13-14H,12H2.
What are the key properties of [2-amino-5-(trifluoromethyl)phenyl]boronic acid?
[2-amino-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 204.94 g/mol, XLogP of -0.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 68785619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).