1-butyl-3-octylurea;fluoroboronic acid

C13H36B4F4N2O9 — CID 19004852

IUPAC1-butyl-3-octylurea;fluoroboronic acid
SMILESCCCCCCCCNC(=O)NCCCC.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C13H28N2O.4BFH2O2/c1-3-5-7-8-9-10-12-15-13(16)14-11-6-4-2;4*2-1(3)4/h3-12H2,1-2H3,(H2,14,15,16);4*3-4H
InChIKeyCSEBXRSDGGCKCV-UHFFFAOYSA-N
MW483.68 g/mol
LogP-0.85
Rot. Bonds10

About 1-butyl-3-octylurea;fluoroboronic acid

1-butyl-3-octylurea;fluoroboronic acid (PubChem CID 19004852) has the molecular formula C13H36B4F4N2O9 and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-butyl-3-octylurea;fluoroboronic acid.

Molecular Properties

Compound Name1-butyl-3-octylurea;fluoroboronic acid
PubChem CID19004852
Molecular FormulaC13H36B4F4N2O9
Molecular Weight483.68 g/mol
Exact Mass484.27
IUPAC Name1-butyl-3-octylurea;fluoroboronic acid
SMILESCCCCCCCCNC(=O)NCCCC.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C13H28N2O.4BFH2O2/c1-3-5-7-8-9-10-12-15-13(16)14-11-6-4-2;4*2-1(3)4/h3-12H2,1-2H3,(H2,14,15,16);4*3-4H
InChIKeyCSEBXRSDGGCKCV-UHFFFAOYSA-N
XLogP-0.85
TPSA202.97 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 5-0.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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

1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
1-propyl-3-tridecylurea
CID 10934987
1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-hexyl-3-hydroxyurea
CID 57210959
1-methyl-3-nonylurea
CID 91937244
6-(octylcarbamoylamino)hexanamide
CID 11833003
2-(heptylcarbamoylamino)acetic acid
CID 43129060
7-(butylcarbamoylamino)heptanoic acid
CID 28786256

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-octylurea;fluoroboronic acid?
The IUPAC name of 1-butyl-3-octylurea;fluoroboronic acid (CID 19004852) is 1-butyl-3-octylurea;fluoroboronic acid.
What is the SMILES notation for 1-butyl-3-octylurea;fluoroboronic acid?
The canonical SMILES for 1-butyl-3-octylurea;fluoroboronic acid is CCCCCCCCNC(=O)NCCCC.OB(O)F.OB(O)F.OB(O)F.OB(O)F.
What is the InChIKey of 1-butyl-3-octylurea;fluoroboronic acid?
The InChIKey is CSEBXRSDGGCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O.4BFH2O2/c1-3-5-7-8-9-10-12-15-13(16)14-11-6-4-2;4*2-1(3)4/h3-12H2,1-2H3,(H2,14,15,16);4*3-4H.
What are the key properties of 1-butyl-3-octylurea;fluoroboronic acid?
1-butyl-3-octylurea;fluoroboronic acid has a molecular weight of 483.68 g/mol, XLogP of -0.85, 10 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-octylurea;fluoroboronic acid is sourced from PubChem (CID 19004852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).