trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide

C11H14BF4O2- — CID 104648215

IUPACtrifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
SMILESCOCCCCOc1ccc(F)cc1[B-](F)(F)F
InChIInChI=1S/C11H14BF4O2/c1-17-6-2-3-7-18-11-5-4-9(13)8-10(11)12(14,15)16/h4-5,8H,2-3,6-7H2,1H3/q-1
InChIKeyMQJOFSBVJRUCIW-UHFFFAOYSA-N
MW265.03 g/mol
LogP2.69
Rot. Bonds7

About trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide

trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide (PubChem CID 104648215) has the molecular formula C11H14BF4O2- and a molecular weight of 265.03 g/mol. Its IUPAC name is trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
PubChem CID104648215
Molecular FormulaC11H14BF4O2-
Molecular Weight265.03 g/mol
Exact Mass265.10
IUPAC Nametrifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
SMILESCOCCCCOc1ccc(F)cc1[B-](F)(F)F
InChIInChI=1S/C11H14BF4O2/c1-17-6-2-3-7-18-11-5-4-9(13)8-10(11)12(14,15)16/h4-5,8H,2-3,6-7H2,1H3/q-1
InChIKeyMQJOFSBVJRUCIW-UHFFFAOYSA-N
XLogP2.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 52.69
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-(5-fluoro-2-hexoxyphenyl)boranuide
CID 63703027
trifluoro-[2-(3-methoxypropoxy)phenyl]boranuide
CID 63676844
potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514504
potassium trifluoro-[5-fluoro-2-(3-methylbut-3-enoxy)phenyl]boranuide
CID 114472982
5-fluoro-2-(4-methoxybutoxy)aniline
CID 104646776
trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide
CID 103410551
potassium trifluoro-[5-fluoro-2-(3-phenylpropoxy)phenyl]boranuide
CID 113233035
trifluoro-[5-methoxy-2-(2-methoxyethoxy)phenyl]boranuide
CID 104706273
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
trifluoro-[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]boranuide
CID 63704334
trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
CID 104648209
potassium trifluoro-[5-fluoro-2-(2-methylidenebutoxy)phenyl]boranuide
CID 66044783

Frequently Asked Questions

What is the IUPAC name of trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide?
The IUPAC name of trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide (CID 104648215) is trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide.
What is the SMILES notation for trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide?
The canonical SMILES for trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide is COCCCCOc1ccc(F)cc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide?
The InChIKey is MQJOFSBVJRUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF4O2/c1-17-6-2-3-7-18-11-5-4-9(13)8-10(11)12(14,15)16/h4-5,8H,2-3,6-7H2,1H3/q-1.
What are the key properties of trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide?
trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide has a molecular weight of 265.03 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide is sourced from PubChem (CID 104648215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).