trifluoro-[(4-propoxyphenoxy)methyl]boranuide

C10H13BF3O2- — CID 63701544

IUPACtrifluoro-[(4-propoxyphenoxy)methyl]boranuide
SMILESCCCOc1ccc(OC[B-](F)(F)F)cc1
InChIInChI=1S/C10H13BF3O2/c1-2-7-15-9-3-5-10(6-4-9)16-8-11(12,13)14/h3-6H,2,7-8H2,1H3/q-1
InChIKeyBZQPIBLYLPIRMM-UHFFFAOYSA-N
MW233.02 g/mol
LogP3.24
Rot. Bonds6

About trifluoro-[(4-propoxyphenoxy)methyl]boranuide

trifluoro-[(4-propoxyphenoxy)methyl]boranuide (PubChem CID 63701544) has the molecular formula C10H13BF3O2- and a molecular weight of 233.02 g/mol. Its IUPAC name is trifluoro-[(4-propoxyphenoxy)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-propoxyphenoxy)methyl]boranuide
PubChem CID63701544
Molecular FormulaC10H13BF3O2-
Molecular Weight233.02 g/mol
Exact Mass233.10
IUPAC Nametrifluoro-[(4-propoxyphenoxy)methyl]boranuide
SMILESCCCOc1ccc(OC[B-](F)(F)F)cc1
InChIInChI=1S/C10H13BF3O2/c1-2-7-15-9-3-5-10(6-4-9)16-8-11(12,13)14/h3-6H,2,7-8H2,1H3/q-1
InChIKeyBZQPIBLYLPIRMM-UHFFFAOYSA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trifluoro-[(4-propoxyphenoxy)methyl]boranuide?
The IUPAC name of trifluoro-[(4-propoxyphenoxy)methyl]boranuide (CID 63701544) is trifluoro-[(4-propoxyphenoxy)methyl]boranuide.
What is the SMILES notation for trifluoro-[(4-propoxyphenoxy)methyl]boranuide?
The canonical SMILES for trifluoro-[(4-propoxyphenoxy)methyl]boranuide is CCCOc1ccc(OC[B-](F)(F)F)cc1.
What is the InChIKey of trifluoro-[(4-propoxyphenoxy)methyl]boranuide?
The InChIKey is BZQPIBLYLPIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BF3O2/c1-2-7-15-9-3-5-10(6-4-9)16-8-11(12,13)14/h3-6H,2,7-8H2,1H3/q-1.
What are the key properties of trifluoro-[(4-propoxyphenoxy)methyl]boranuide?
trifluoro-[(4-propoxyphenoxy)methyl]boranuide has a molecular weight of 233.02 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-propoxyphenoxy)methyl]boranuide is sourced from PubChem (CID 63701544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).