(4-chlorophenoxy)methyl-trifluoroboranuide

C7H6BClF3O- — CID 63704950

IUPAC(4-chlorophenoxy)methyl-trifluoroboranuide
SMILESF[B-](F)(F)COc1ccc(Cl)cc1
InChIInChI=1S/C7H6BClF3O/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4H,5H2/q-1
InChIKeyOBTPQFCPLXZZNW-UHFFFAOYSA-N
MW209.38 g/mol
LogP3.11
Rot. Bonds3

About (4-chlorophenoxy)methyl-trifluoroboranuide

(4-chlorophenoxy)methyl-trifluoroboranuide (PubChem CID 63704950) has the molecular formula C7H6BClF3O- and a molecular weight of 209.38 g/mol. Its IUPAC name is (4-chlorophenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(4-chlorophenoxy)methyl-trifluoroboranuide
PubChem CID63704950
Molecular FormulaC7H6BClF3O-
Molecular Weight209.38 g/mol
Exact Mass209.02
IUPAC Name(4-chlorophenoxy)methyl-trifluoroboranuide
SMILESF[B-](F)(F)COc1ccc(Cl)cc1
InChIInChI=1S/C7H6BClF3O/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4H,5H2/q-1
InChIKeyOBTPQFCPLXZZNW-UHFFFAOYSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.11
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 (4-chlorophenoxy)methyl-trifluoroboranuide?
The IUPAC name of (4-chlorophenoxy)methyl-trifluoroboranuide (CID 63704950) is (4-chlorophenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for (4-chlorophenoxy)methyl-trifluoroboranuide?
The canonical SMILES for (4-chlorophenoxy)methyl-trifluoroboranuide is F[B-](F)(F)COc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenoxy)methyl-trifluoroboranuide?
The InChIKey is OBTPQFCPLXZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BClF3O/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4H,5H2/q-1.
What are the key properties of (4-chlorophenoxy)methyl-trifluoroboranuide?
(4-chlorophenoxy)methyl-trifluoroboranuide has a molecular weight of 209.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 63704950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).