(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide

C7H5BBrF4O- — CID 83234936

IUPAC(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide
SMILESFc1ccc(OC[B-](F)(F)F)cc1Br
InChIInChI=1S/C7H5BBrF4O/c9-6-3-5(1-2-7(6)10)14-4-8(11,12)13/h1-3H,4H2/q-1
InChIKeyZXDJJEVZDAUYTP-UHFFFAOYSA-N
MW271.82 g/mol
LogP3.35
Rot. Bonds3

About (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide

(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide (PubChem CID 83234936) has the molecular formula C7H5BBrF4O- and a molecular weight of 271.82 g/mol. Its IUPAC name is (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide
PubChem CID83234936
Molecular FormulaC7H5BBrF4O-
Molecular Weight271.82 g/mol
Exact Mass270.96
IUPAC Name(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide
SMILESFc1ccc(OC[B-](F)(F)F)cc1Br
InChIInChI=1S/C7H5BBrF4O/c9-6-3-5(1-2-7(6)10)14-4-8(11,12)13/h1-3H,4H2/q-1
InChIKeyZXDJJEVZDAUYTP-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide?
The IUPAC name of (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide (CID 83234936) is (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide?
The canonical SMILES for (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide is Fc1ccc(OC[B-](F)(F)F)cc1Br.
What is the InChIKey of (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide?
The InChIKey is ZXDJJEVZDAUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBrF4O/c9-6-3-5(1-2-7(6)10)14-4-8(11,12)13/h1-3H,4H2/q-1.
What are the key properties of (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide?
(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide has a molecular weight of 271.82 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 83234936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).