trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide

C14H13BF3O2- — CID 63677704

IUPACtrifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide
SMILESCOc1ccccc1COc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C14H13BF3O2/c1-19-14-5-3-2-4-11(14)10-20-13-8-6-12(7-9-13)15(16,17)18/h2-9H,10H2,1H3/q-1
InChIKeyXTIRGKAKLZUOMJ-UHFFFAOYSA-N
MW281.06 g/mol
LogP3.33
Rot. Bonds5

About trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide

trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide (PubChem CID 63677704) has the molecular formula C14H13BF3O2- and a molecular weight of 281.06 g/mol. Its IUPAC name is trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide
PubChem CID63677704
Molecular FormulaC14H13BF3O2-
Molecular Weight281.06 g/mol
Exact Mass281.10
IUPAC Nametrifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide
SMILESCOc1ccccc1COc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C14H13BF3O2/c1-19-14-5-3-2-4-11(14)10-20-13-8-6-12(7-9-13)15(16,17)18/h2-9H,10H2,1H3/q-1
InChIKeyXTIRGKAKLZUOMJ-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 53.33
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-[(2-methoxyphenyl)methoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide (CID 63677704) is trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide is COc1ccccc1COc1ccc([B-](F)(F)F)cc1.
What is the InChIKey of trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide?
The InChIKey is XTIRGKAKLZUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BF3O2/c1-19-14-5-3-2-4-11(14)10-20-13-8-6-12(7-9-13)15(16,17)18/h2-9H,10H2,1H3/q-1.
What are the key properties of trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide?
trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide has a molecular weight of 281.06 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[4-[(2-methoxyphenyl)methoxy]phenyl]boranuide is sourced from PubChem (CID 63677704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).