(3-amino-5-fluoro-2-methylphenoxy)boronic acid

C7H9BFNO3 — CID 177255699

IUPAC(3-amino-5-fluoro-2-methylphenoxy)boronic acid
SMILESCc1c(N)cc(F)cc1OB(O)O
InChIInChI=1S/C7H9BFNO3/c1-4-6(10)2-5(9)3-7(4)13-8(11)12/h2-3,11-12H,10H2,1H3
InChIKeyNLEIAPJWAFBBLG-UHFFFAOYSA-N
MW184.96 g/mol
LogP0.06
Rot. Bonds2

About (3-amino-5-fluoro-2-methylphenoxy)boronic acid

(3-amino-5-fluoro-2-methylphenoxy)boronic acid (PubChem CID 177255699) has the molecular formula C7H9BFNO3 and a molecular weight of 184.96 g/mol. Its IUPAC name is (3-amino-5-fluoro-2-methylphenoxy)boronic acid.

Molecular Properties

Compound Name(3-amino-5-fluoro-2-methylphenoxy)boronic acid
PubChem CID177255699
Molecular FormulaC7H9BFNO3
Molecular Weight184.96 g/mol
Exact Mass185.07
IUPAC Name(3-amino-5-fluoro-2-methylphenoxy)boronic acid
SMILESCc1c(N)cc(F)cc1OB(O)O
InChIInChI=1S/C7H9BFNO3/c1-4-6(10)2-5(9)3-7(4)13-8(11)12/h2-3,11-12H,10H2,1H3
InChIKeyNLEIAPJWAFBBLG-UHFFFAOYSA-N
XLogP0.06
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.96
LogP ≤ 50.06
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 (3-amino-5-fluoro-2-methylphenoxy)boronic acid?
The IUPAC name of (3-amino-5-fluoro-2-methylphenoxy)boronic acid (CID 177255699) is (3-amino-5-fluoro-2-methylphenoxy)boronic acid.
What is the SMILES notation for (3-amino-5-fluoro-2-methylphenoxy)boronic acid?
The canonical SMILES for (3-amino-5-fluoro-2-methylphenoxy)boronic acid is Cc1c(N)cc(F)cc1OB(O)O.
What is the InChIKey of (3-amino-5-fluoro-2-methylphenoxy)boronic acid?
The InChIKey is NLEIAPJWAFBBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BFNO3/c1-4-6(10)2-5(9)3-7(4)13-8(11)12/h2-3,11-12H,10H2,1H3.
What are the key properties of (3-amino-5-fluoro-2-methylphenoxy)boronic acid?
(3-amino-5-fluoro-2-methylphenoxy)boronic acid has a molecular weight of 184.96 g/mol, XLogP of 0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-fluoro-2-methylphenoxy)boronic acid is sourced from PubChem (CID 177255699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).