trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide

C13H12BF3NO2- — CID 104706185

IUPACtrifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide
SMILESCOc1ccc(OCc2cccnc2)c([B-](F)(F)F)c1
InChIInChI=1S/C13H12BF3NO2/c1-19-11-4-5-13(12(7-11)14(15,16)17)20-9-10-3-2-6-18-8-10/h2-8H,9H2,1H3/q-1
InChIKeyRXZQGQDHRJAQLP-UHFFFAOYSA-N
MW282.05 g/mol
LogP2.72
Rot. Bonds5

About trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide

trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide (PubChem CID 104706185) has the molecular formula C13H12BF3NO2- and a molecular weight of 282.05 g/mol. Its IUPAC name is trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide
PubChem CID104706185
Molecular FormulaC13H12BF3NO2-
Molecular Weight282.05 g/mol
Exact Mass282.09
IUPAC Nametrifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide
SMILESCOc1ccc(OCc2cccnc2)c([B-](F)(F)F)c1
InChIInChI=1S/C13H12BF3NO2/c1-19-11-4-5-13(12(7-11)14(15,16)17)20-9-10-3-2-6-18-8-10/h2-8H,9H2,1H3/q-1
InChIKeyRXZQGQDHRJAQLP-UHFFFAOYSA-N
XLogP2.72
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.05
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[(7-methoxynaphthalen-2-yl)oxymethyl]pyridine
CID 166203848
3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706976
3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyridine
CID 11973926
trifluoro-[3-(pyridin-3-ylmethoxy)phenyl]boranuide
CID 63678085
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanol
CID 28562159
3-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]pyridine
CID 43324725
[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43122520
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine;hydrochloride
CID 42892412
1-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 43278584
[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 69143790

Frequently Asked Questions

What is the IUPAC name of trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide?
The IUPAC name of trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide (CID 104706185) is trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide.
What is the SMILES notation for trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide?
The canonical SMILES for trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide is COc1ccc(OCc2cccnc2)c([B-](F)(F)F)c1.
What is the InChIKey of trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide?
The InChIKey is RXZQGQDHRJAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BF3NO2/c1-19-11-4-5-13(12(7-11)14(15,16)17)20-9-10-3-2-6-18-8-10/h2-8H,9H2,1H3/q-1.
What are the key properties of trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide?
trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide has a molecular weight of 282.05 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide is sourced from PubChem (CID 104706185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).