trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide

C13H15BF3N2O- — CID 64773108

IUPACtrifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide
SMILESCC(C)n1ccc(COc2cccc([B-](F)(F)F)c2)n1
InChIInChI=1S/C13H15BF3N2O/c1-10(2)19-7-6-12(18-19)9-20-13-5-3-4-11(8-13)14(15,16)17/h3-8,10H,9H2,1-2H3/q-1
InChIKeyWZEBEAUMKIRKAM-UHFFFAOYSA-N
MW283.08 g/mol
LogP3.10
Rot. Bonds5

About trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide

trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide (PubChem CID 64773108) has the molecular formula C13H15BF3N2O- and a molecular weight of 283.08 g/mol. Its IUPAC name is trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide
PubChem CID64773108
Molecular FormulaC13H15BF3N2O-
Molecular Weight283.08 g/mol
Exact Mass283.12
IUPAC Nametrifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide
SMILESCC(C)n1ccc(COc2cccc([B-](F)(F)F)c2)n1
InChIInChI=1S/C13H15BF3N2O/c1-10(2)19-7-6-12(18-19)9-20-13-5-3-4-11(8-13)14(15,16)17/h3-8,10H,9H2,1-2H3/q-1
InChIKeyWZEBEAUMKIRKAM-UHFFFAOYSA-N
XLogP3.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide (CID 64773108) is trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide is CC(C)n1ccc(COc2cccc([B-](F)(F)F)c2)n1.
What is the InChIKey of trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
The InChIKey is WZEBEAUMKIRKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3N2O/c1-10(2)19-7-6-12(18-19)9-20-13-5-3-4-11(8-13)14(15,16)17/h3-8,10H,9H2,1-2H3/q-1.
What are the key properties of trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide has a molecular weight of 283.08 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide is sourced from PubChem (CID 64773108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).