trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide

C15H11BF3N2O- — CID 113233006

IUPACtrifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide
SMILESF[B-](F)(F)c1ccc2cc(OCc3ncccn3)ccc2c1
InChIInChI=1S/C15H11BF3N2O/c17-16(18,19)13-4-2-12-9-14(5-3-11(12)8-13)22-10-15-20-6-1-7-21-15/h1-9H,10H2/q-1
InChIKeyBSAOORRTMHXGDI-UHFFFAOYSA-N
MW303.07 g/mol
LogP3.26
Rot. Bonds4

About trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide

trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide (PubChem CID 113233006) has the molecular formula C15H11BF3N2O- and a molecular weight of 303.07 g/mol. Its IUPAC name is trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide
PubChem CID113233006
Molecular FormulaC15H11BF3N2O-
Molecular Weight303.07 g/mol
Exact Mass303.09
IUPAC Nametrifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide
SMILESF[B-](F)(F)c1ccc2cc(OCc3ncccn3)ccc2c1
InChIInChI=1S/C15H11BF3N2O/c17-16(18,19)13-4-2-12-9-14(5-3-11(12)8-13)22-10-15-20-6-1-7-21-15/h1-9H,10H2/q-1
InChIKeyBSAOORRTMHXGDI-UHFFFAOYSA-N
XLogP3.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 53.26
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-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
The IUPAC name of trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide (CID 113233006) is trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide.
What is the SMILES notation for trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
The canonical SMILES for trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide is F[B-](F)(F)c1ccc2cc(OCc3ncccn3)ccc2c1.
What is the InChIKey of trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
The InChIKey is BSAOORRTMHXGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF3N2O/c17-16(18,19)13-4-2-12-9-14(5-3-11(12)8-13)22-10-15-20-6-1-7-21-15/h1-9H,10H2/q-1.
What are the key properties of trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide has a molecular weight of 303.07 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide is sourced from PubChem (CID 113233006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).