[3-amino-5-(difluoromethyl)phenyl]boronic acid

C7H8BF2NO2 — CID 139621715

IUPAC[3-amino-5-(difluoromethyl)phenyl]boronic acid
SMILESNc1cc(B(O)O)cc(C(F)F)c1
InChIInChI=1S/C7H8BF2NO2/c9-7(10)4-1-5(8(12)13)3-6(11)2-4/h1-3,7,12-13H,11H2
InChIKeyKKSRYCSOPSNMDI-UHFFFAOYSA-N
MW186.95 g/mol
LogP-0.11
Rot. Bonds2

About [3-amino-5-(difluoromethyl)phenyl]boronic acid

[3-amino-5-(difluoromethyl)phenyl]boronic acid (PubChem CID 139621715) has the molecular formula C7H8BF2NO2 and a molecular weight of 186.95 g/mol. Its IUPAC name is [3-amino-5-(difluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-5-(difluoromethyl)phenyl]boronic acid
PubChem CID139621715
Molecular FormulaC7H8BF2NO2
Molecular Weight186.95 g/mol
Exact Mass187.06
IUPAC Name[3-amino-5-(difluoromethyl)phenyl]boronic acid
SMILESNc1cc(B(O)O)cc(C(F)F)c1
InChIInChI=1S/C7H8BF2NO2/c9-7(10)4-1-5(8(12)13)3-6(11)2-4/h1-3,7,12-13H,11H2
InChIKeyKKSRYCSOPSNMDI-UHFFFAOYSA-N
XLogP-0.11
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.95
LogP ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(difluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-amino-5-(difluoromethyl)phenyl]boronic acid (CID 139621715) is [3-amino-5-(difluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-amino-5-(difluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-amino-5-(difluoromethyl)phenyl]boronic acid is Nc1cc(B(O)O)cc(C(F)F)c1.
What is the InChIKey of [3-amino-5-(difluoromethyl)phenyl]boronic acid?
The InChIKey is KKSRYCSOPSNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF2NO2/c9-7(10)4-1-5(8(12)13)3-6(11)2-4/h1-3,7,12-13H,11H2.
What are the key properties of [3-amino-5-(difluoromethyl)phenyl]boronic acid?
[3-amino-5-(difluoromethyl)phenyl]boronic acid has a molecular weight of 186.95 g/mol, XLogP of -0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(difluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 139621715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).