dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium

C14H28F2NO2+ — CID 172743144

IUPACdibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium
SMILESCCCC[N+](CCCC)(CC(=O)O)C(F)(F)CCC
InChIInChI=1S/C14H27F2NO2/c1-4-7-10-17(11-8-5-2,12-13(18)19)14(15,16)9-6-3/h4-12H2,1-3H3/p+1
InChIKeyLITFOCJMYJEJEZ-UHFFFAOYSA-O
MW280.38 g/mol
LogP3.88
Rot. Bonds11

About dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium

dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium (PubChem CID 172743144) has the molecular formula C14H28F2NO2+ and a molecular weight of 280.38 g/mol. Its IUPAC name is dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium.

Molecular Properties

Compound Namedibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium
PubChem CID172743144
Molecular FormulaC14H28F2NO2+
Molecular Weight280.38 g/mol
Exact Mass280.21
IUPAC Namedibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium
SMILESCCCC[N+](CCCC)(CC(=O)O)C(F)(F)CCC
InChIInChI=1S/C14H27F2NO2/c1-4-7-10-17(11-8-5-2,12-13(18)19)14(15,16)9-6-3/h4-12H2,1-3H3/p+1
InChIKeyLITFOCJMYJEJEZ-UHFFFAOYSA-O
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium?
The IUPAC name of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium (CID 172743144) is dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium.
What is the SMILES notation for dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium?
The canonical SMILES for dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium is CCCC[N+](CCCC)(CC(=O)O)C(F)(F)CCC.
What is the InChIKey of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium?
The InChIKey is LITFOCJMYJEJEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27F2NO2/c1-4-7-10-17(11-8-5-2,12-13(18)19)14(15,16)9-6-3/h4-12H2,1-3H3/p+1.
What are the key properties of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium?
dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium has a molecular weight of 280.38 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium is sourced from PubChem (CID 172743144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).