[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide

C12H17BF3O2- — CID 83140697

IUPAC[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
SMILESCCOCCCOc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C12H17BF3O2/c1-3-17-7-4-8-18-11-5-6-12(10(2)9-11)13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/q-1
InChIKeyYUMYJXDRHVSNEH-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.85
Rot. Bonds7

About [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide

[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide (PubChem CID 83140697) has the molecular formula C12H17BF3O2- and a molecular weight of 261.07 g/mol. Its IUPAC name is [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
PubChem CID83140697
Molecular FormulaC12H17BF3O2-
Molecular Weight261.07 g/mol
Exact Mass261.13
IUPAC Name[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
SMILESCCOCCCOc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C12H17BF3O2/c1-3-17-7-4-8-18-11-5-6-12(10(2)9-11)13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/q-1
InChIKeyYUMYJXDRHVSNEH-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-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
CID 103180931
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428
[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
CID 83134295
trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 83137045
trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide
CID 83140518
(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
CID 83135004
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide
CID 106439052
1-(3-ethoxypropoxy)-3,5-dimethylbenzene
CID 65202414
trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide
CID 83134930

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide?
The IUPAC name of [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide (CID 83140697) is [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide is CCOCCCOc1ccc([B-](F)(F)F)c(C)c1.
What is the InChIKey of [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide?
The InChIKey is YUMYJXDRHVSNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3O2/c1-3-17-7-4-8-18-11-5-6-12(10(2)9-11)13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/q-1.
What are the key properties of [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide?
[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide 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 [4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 83140697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).