[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid

C13H11BF3NO3 — CID 167728223

IUPAC[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
SMILESNc1cc(C(F)(F)F)ccc1Oc1ccc(B(O)O)cc1
InChIInChI=1S/C13H11BF3NO3/c15-13(16,17)8-1-6-12(11(18)7-8)21-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H,18H2
InChIKeyODHRPUPPUXSFNH-UHFFFAOYSA-N
MW297.04 g/mol
LogP1.76
Rot. Bonds3

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

[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid (PubChem CID 167728223) has the molecular formula C13H11BF3NO3 and a molecular weight of 297.04 g/mol. Its IUPAC name is [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
PubChem CID167728223
Molecular FormulaC13H11BF3NO3
Molecular Weight297.04 g/mol
Exact Mass297.08
IUPAC Name[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
SMILESNc1cc(C(F)(F)F)ccc1Oc1ccc(B(O)O)cc1
InChIInChI=1S/C13H11BF3NO3/c15-13(16,17)8-1-6-12(11(18)7-8)21-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H,18H2
InChIKeyODHRPUPPUXSFNH-UHFFFAOYSA-N
XLogP1.76
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.04
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid (CID 167728223) is [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid is Nc1cc(C(F)(F)F)ccc1Oc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid?
The InChIKey is ODHRPUPPUXSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BF3NO3/c15-13(16,17)8-1-6-12(11(18)7-8)21-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H,18H2.
What are the key properties of [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid?
[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid has a molecular weight of 297.04 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid is sourced from PubChem (CID 167728223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).