trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide

C13H19BF3O3- — CID 103180931

IUPACtrifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
SMILESCOCCCOCCOc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C13H19BF3O3/c1-11-10-12(4-5-13(11)14(15,16)17)20-9-8-19-7-3-6-18-2/h4-5,10H,3,6-9H2,1-2H3/q-1
InChIKeyQNZWSKRFVPUUJN-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.48
Rot. Bonds9

About trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide

trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide (PubChem CID 103180931) has the molecular formula C13H19BF3O3- and a molecular weight of 291.10 g/mol. Its IUPAC name is trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
PubChem CID103180931
Molecular FormulaC13H19BF3O3-
Molecular Weight291.10 g/mol
Exact Mass291.14
IUPAC Nametrifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
SMILESCOCCCOCCOc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C13H19BF3O3/c1-11-10-12(4-5-13(11)14(15,16)17)20-9-8-19-7-3-6-18-2/h4-5,10H,3,6-9H2,1-2H3/q-1
InChIKeyQNZWSKRFVPUUJN-UHFFFAOYSA-N
XLogP2.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140697
trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 83137045
2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]-1-methylbenzene
CID 107171281
potassium trifluoro-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]boranuide
CID 65202692
trifluoro-[3-[2-(3-methoxypropoxy)ethoxy]phenyl]boranuide
CID 103180900
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428
[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
CID 83134295
trifluoro-[2-fluoro-4-(2-methoxyethoxy)phenyl]boranuide
CID 65202575
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide
CID 103410551
[4-(2-butoxyethoxy)phenyl]-trifluoroboranuide
CID 63678055

Frequently Asked Questions

What is the IUPAC name of trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide?
The IUPAC name of trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide (CID 103180931) is trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide.
What is the SMILES notation for trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide?
The canonical SMILES for trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide is COCCCOCCOc1ccc([B-](F)(F)F)c(C)c1.
What is the InChIKey of trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide?
The InChIKey is QNZWSKRFVPUUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF3O3/c1-11-10-12(4-5-13(11)14(15,16)17)20-9-8-19-7-3-6-18-2/h4-5,10H,3,6-9H2,1-2H3/q-1.
What are the key properties of trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide?
trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide has a molecular weight of 291.10 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide is sourced from PubChem (CID 103180931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).