trifluoro-(3-methyl-4-pentoxyphenyl)boranuide

C12H17BF3O- — CID 63677890

IUPACtrifluoro-(3-methyl-4-pentoxyphenyl)boranuide
SMILESCCCCCOc1ccc([B-](F)(F)F)cc1C
InChIInChI=1S/C12H17BF3O/c1-3-4-5-8-17-12-7-6-11(9-10(12)2)13(14,15)16/h6-7,9H,3-5,8H2,1-2H3/q-1
InChIKeyVNJZYMSVBXTTOJ-UHFFFAOYSA-N
MW245.07 g/mol
LogP3.62
Rot. Bonds6

About trifluoro-(3-methyl-4-pentoxyphenyl)boranuide

trifluoro-(3-methyl-4-pentoxyphenyl)boranuide (PubChem CID 63677890) has the molecular formula C12H17BF3O- and a molecular weight of 245.07 g/mol. Its IUPAC name is trifluoro-(3-methyl-4-pentoxyphenyl)boranuide.

Molecular Properties

Compound Nametrifluoro-(3-methyl-4-pentoxyphenyl)boranuide
PubChem CID63677890
Molecular FormulaC12H17BF3O-
Molecular Weight245.07 g/mol
Exact Mass245.13
IUPAC Nametrifluoro-(3-methyl-4-pentoxyphenyl)boranuide
SMILESCCCCCOc1ccc([B-](F)(F)F)cc1C
InChIInChI=1S/C12H17BF3O/c1-3-4-5-8-17-12-7-6-11(9-10(12)2)13(14,15)16/h6-7,9H,3-5,8H2,1-2H3/q-1
InChIKeyVNJZYMSVBXTTOJ-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

potassium trifluoro-(4-hexoxy-3-methylphenyl)boranuide
CID 63675475
trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
CID 104648209
[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide
CID 65098183
potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
CID 63678251
potassium trifluoro-[4-(methoxymethoxy)-3-methylphenyl]boranuide
CID 65364399
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
2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
potassium trifluoro-(3-pentoxyphenyl)boranuide
CID 63676807
potassium trifluoro-(4-hexoxyphenyl)boranuide
CID 63677675

Frequently Asked Questions

What is the IUPAC name of trifluoro-(3-methyl-4-pentoxyphenyl)boranuide?
The IUPAC name of trifluoro-(3-methyl-4-pentoxyphenyl)boranuide (CID 63677890) is trifluoro-(3-methyl-4-pentoxyphenyl)boranuide.
What is the SMILES notation for trifluoro-(3-methyl-4-pentoxyphenyl)boranuide?
The canonical SMILES for trifluoro-(3-methyl-4-pentoxyphenyl)boranuide is CCCCCOc1ccc([B-](F)(F)F)cc1C.
What is the InChIKey of trifluoro-(3-methyl-4-pentoxyphenyl)boranuide?
The InChIKey is VNJZYMSVBXTTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3O/c1-3-4-5-8-17-12-7-6-11(9-10(12)2)13(14,15)16/h6-7,9H,3-5,8H2,1-2H3/q-1.
What are the key properties of trifluoro-(3-methyl-4-pentoxyphenyl)boranuide?
trifluoro-(3-methyl-4-pentoxyphenyl)boranuide has a molecular weight of 245.07 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-(3-methyl-4-pentoxyphenyl)boranuide is sourced from PubChem (CID 63677890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).