trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide

C12H16BF4O3- — CID 103410551

IUPACtrifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide
SMILESCOCCOCCCOc1cc(F)ccc1[B-](F)(F)F
InChIInChI=1S/C12H16BF4O3/c1-18-7-8-19-5-2-6-20-12-9-10(14)3-4-11(12)13(15,16)17/h3-4,9H,2,5-8H2,1H3/q-1
InChIKeyLMIRTMUHXMRTNQ-UHFFFAOYSA-N
MW295.06 g/mol
LogP2.31
Rot. Bonds9

About trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide

trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide (PubChem CID 103410551) has the molecular formula C12H16BF4O3- and a molecular weight of 295.06 g/mol. Its IUPAC name is trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide
PubChem CID103410551
Molecular FormulaC12H16BF4O3-
Molecular Weight295.06 g/mol
Exact Mass295.11
IUPAC Nametrifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide
SMILESCOCCOCCCOc1cc(F)ccc1[B-](F)(F)F
InChIInChI=1S/C12H16BF4O3/c1-18-7-8-19-5-2-6-20-12-9-10(14)3-4-11(12)13(15,16)17/h3-4,9H,2,5-8H2,1H3/q-1
InChIKeyLMIRTMUHXMRTNQ-UHFFFAOYSA-N
XLogP2.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 52.31
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

[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boronic acid
CID 103410549
trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
CID 104648215
1-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410280
trifluoro-[2-(3-methoxypropoxy)phenyl]boranuide
CID 63676844
trifluoro-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide
CID 106726802
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
CID 103180931
potassium trifluoro-(4-fluoro-2-hept-6-enoxyphenyl)boranuide
CID 107007667
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
potassium trifluoro-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]boranuide
CID 65202692

Frequently Asked Questions

What is the IUPAC name of trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide (CID 103410551) is trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide is COCCOCCCOc1cc(F)ccc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide?
The InChIKey is LMIRTMUHXMRTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF4O3/c1-18-7-8-19-5-2-6-20-12-9-10(14)3-4-11(12)13(15,16)17/h3-4,9H,2,5-8H2,1H3/q-1.
What are the key properties of trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide?
trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide has a molecular weight of 295.06 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide is sourced from PubChem (CID 103410551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).