trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide

C9H19BF3N2O2+ — CID 164817730

IUPACtrifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide
SMILESC[N+](C)(CC[CH+]C(=O)NCCO)C[B-](F)(F)F
InChIInChI=1S/C9H18BF3N2O2/c1-15(2,8-10(11,12)13)6-3-4-9(17)14-5-7-16/h4,16H,3,5-8H2,1-2H3/p+1
InChIKeyULGUUHFHHNJQEV-UHFFFAOYSA-O
MW255.07 g/mol
LogP0.15
Rot. Bonds8

About trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide

trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide (PubChem CID 164817730) has the molecular formula C9H19BF3N2O2+ and a molecular weight of 255.07 g/mol. Its IUPAC name is trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide
PubChem CID164817730
Molecular FormulaC9H19BF3N2O2+
Molecular Weight255.07 g/mol
Exact Mass255.15
IUPAC Nametrifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide
SMILESC[N+](C)(CC[CH+]C(=O)NCCO)C[B-](F)(F)F
InChIInChI=1S/C9H18BF3N2O2/c1-15(2,8-10(11,12)13)6-3-4-9(17)14-5-7-16/h4,16H,3,5-8H2,1-2H3/p+1
InChIKeyULGUUHFHHNJQEV-UHFFFAOYSA-O
XLogP0.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide?
The IUPAC name of trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide (CID 164817730) is trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide?
The canonical SMILES for trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide is C[N+](C)(CC[CH+]C(=O)NCCO)C[B-](F)(F)F.
What is the InChIKey of trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide?
The InChIKey is ULGUUHFHHNJQEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18BF3N2O2/c1-15(2,8-10(11,12)13)6-3-4-9(17)14-5-7-16/h4,16H,3,5-8H2,1-2H3/p+1.
What are the key properties of trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide?
trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide has a molecular weight of 255.07 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[[4-(2-hydroxyethylamino)-4-oxobutyl]-dimethylazaniumyl]methyl]boranuide is sourced from PubChem (CID 164817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).