(3-amino-4,5-difluorophenyl)boronic acid

C6H6BF2NO2 — CID 44754741

IUPAC(3-amino-4,5-difluorophenyl)boronic acid
SMILESNc1cc(B(O)O)cc(F)c1F
InChIInChI=1S/C6H6BF2NO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,11-12H,10H2
InChIKeyKPRHAVKMMVFSJB-UHFFFAOYSA-N
MW172.93 g/mol
LogP-0.77
Rot. Bonds1

About (3-amino-4,5-difluorophenyl)boronic acid

(3-amino-4,5-difluorophenyl)boronic acid (PubChem CID 44754741) has the molecular formula C6H6BF2NO2 and a molecular weight of 172.93 g/mol. Its IUPAC name is (3-amino-4,5-difluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-amino-4,5-difluorophenyl)boronic acid
PubChem CID44754741
Molecular FormulaC6H6BF2NO2
Molecular Weight172.93 g/mol
Exact Mass173.05
IUPAC Name(3-amino-4,5-difluorophenyl)boronic acid
SMILESNc1cc(B(O)O)cc(F)c1F
InChIInChI=1S/C6H6BF2NO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,11-12H,10H2
InChIKeyKPRHAVKMMVFSJB-UHFFFAOYSA-N
XLogP-0.77
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.93
LogP ≤ 5-0.77
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-4,5-difluorophenyl)boronic acid?
The IUPAC name of (3-amino-4,5-difluorophenyl)boronic acid (CID 44754741) is (3-amino-4,5-difluorophenyl)boronic acid.
What is the SMILES notation for (3-amino-4,5-difluorophenyl)boronic acid?
The canonical SMILES for (3-amino-4,5-difluorophenyl)boronic acid is Nc1cc(B(O)O)cc(F)c1F.
What is the InChIKey of (3-amino-4,5-difluorophenyl)boronic acid?
The InChIKey is KPRHAVKMMVFSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF2NO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,11-12H,10H2.
What are the key properties of (3-amino-4,5-difluorophenyl)boronic acid?
(3-amino-4,5-difluorophenyl)boronic acid has a molecular weight of 172.93 g/mol, XLogP of -0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,5-difluorophenyl)boronic acid is sourced from PubChem (CID 44754741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).