trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide

C13H18BF4O2- — CID 65203069

IUPACtrifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
SMILESCC(C)CCOCCOc1ccc([B-](F)(F)F)c(F)c1
InChIInChI=1S/C13H18BF4O2/c1-10(2)5-6-19-7-8-20-11-3-4-12(13(15)9-11)14(16,17)18/h3-4,9-10H,5-8H2,1-2H3/q-1
InChIKeyXKCFRFXSVIPGFK-UHFFFAOYSA-N
MW293.09 g/mol
LogP3.32
Rot. Bonds8

About trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide

trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide (PubChem CID 65203069) has the molecular formula C13H18BF4O2- and a molecular weight of 293.09 g/mol. Its IUPAC name is trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
PubChem CID65203069
Molecular FormulaC13H18BF4O2-
Molecular Weight293.09 g/mol
Exact Mass293.13
IUPAC Nametrifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
SMILESCC(C)CCOCCOc1ccc([B-](F)(F)F)c(F)c1
InChIInChI=1S/C13H18BF4O2/c1-10(2)5-6-19-7-8-20-11-3-4-12(13(15)9-11)14(16,17)18/h3-4,9-10H,5-8H2,1-2H3/q-1
InChIKeyXKCFRFXSVIPGFK-UHFFFAOYSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 83137045
potassium trifluoro-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]boranuide
CID 65202692
trifluoro-[2-fluoro-4-(2-methoxyethoxy)phenyl]boranuide
CID 65202575
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 65203200
trifluoro-(2-fluoro-4-propan-2-yloxyphenyl)boranuide
CID 65202687
trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide
CID 107896223
4-[2-(3-methylbutoxy)ethoxy]aniline
CID 43366007
1-iodo-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 63530619
2-fluoro-4-(3-methylbutoxy)-1-prop-1-en-2-ylbenzene
CID 168997622
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
[4-[2-(3-methylbutoxy)ethoxy]phenyl]methanamine
CID 43254164
trifluoro-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 65202804

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide (CID 65203069) is trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide is CC(C)CCOCCOc1ccc([B-](F)(F)F)c(F)c1.
What is the InChIKey of trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
The InChIKey is XKCFRFXSVIPGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF4O2/c1-10(2)5-6-19-7-8-20-11-3-4-12(13(15)9-11)14(16,17)18/h3-4,9-10H,5-8H2,1-2H3/q-1.
What are the key properties of trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide has a molecular weight of 293.09 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide is sourced from PubChem (CID 65203069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).