trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide

C12H17BF3O2- — CID 104648209

IUPACtrifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
SMILESCOCCCCOc1ccc([B-](F)(F)F)cc1C
InChIInChI=1S/C12H17BF3O2/c1-10-9-11(13(14,15)16)5-6-12(10)18-8-4-3-7-17-2/h5-6,9H,3-4,7-8H2,1-2H3/q-1
InChIKeyYXILXZPVCMMPKX-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.85
Rot. Bonds7

About trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide

trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide (PubChem CID 104648209) has the molecular formula C12H17BF3O2- and a molecular weight of 261.07 g/mol. Its IUPAC name is trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
PubChem CID104648209
Molecular FormulaC12H17BF3O2-
Molecular Weight261.07 g/mol
Exact Mass261.13
IUPAC Nametrifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
SMILESCOCCCCOc1ccc([B-](F)(F)F)cc1C
InChIInChI=1S/C12H17BF3O2/c1-10-9-11(13(14,15)16)5-6-12(10)18-8-4-3-7-17-2/h5-6,9H,3-4,7-8H2,1-2H3/q-1
InChIKeyYXILXZPVCMMPKX-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 52.85
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-(3-methyl-4-pentoxyphenyl)boranuide
CID 63677890
potassium trifluoro-(4-hexoxy-3-methylphenyl)boranuide
CID 63675475
potassium trifluoro-[4-(methoxymethoxy)-3-methylphenyl]boranuide
CID 65364399
[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide
CID 65098183
potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
CID 63678251
potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
CID 106454189
trifluoro-[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63676415
potassium trifluoro-[3-methyl-4-(2-methylpropoxy)phenyl]boranuide
CID 63677895
trifluoro-[4-(4-methoxybutoxy)phenyl]boranuide
CID 104648207
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
CID 104648215
1-[4-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 113436823

Frequently Asked Questions

What is the IUPAC name of trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide?
The IUPAC name of trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide (CID 104648209) is trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide.
What is the SMILES notation for trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide?
The canonical SMILES for trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide is COCCCCOc1ccc([B-](F)(F)F)cc1C.
What is the InChIKey of trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide?
The InChIKey is YXILXZPVCMMPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3O2/c1-10-9-11(13(14,15)16)5-6-12(10)18-8-4-3-7-17-2/h5-6,9H,3-4,7-8H2,1-2H3/q-1.
What are the key properties of trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide?
trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide has a molecular weight of 261.07 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide is sourced from PubChem (CID 104648209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).