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

C14H28BrF2NO2 — CID 172743143

IUPACdibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide
SMILESCCCC[N+](CCCC)(CC(=O)O)C(F)(F)CCC.[Br-]
InChIInChI=1S/C14H27F2NO2.BrH/c1-4-7-10-17(11-8-5-2,12-13(18)19)14(15,16)9-6-3;/h4-12H2,1-3H3;1H
InChIKeyJJBYZBDQAVUBHQ-UHFFFAOYSA-N
MW360.28 g/mol
LogP0.88
Rot. Bonds11

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

dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide (PubChem CID 172743143) has the molecular formula C14H28BrF2NO2 and a molecular weight of 360.28 g/mol. Its IUPAC name is dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide.

Molecular Properties

Compound Namedibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide
PubChem CID172743143
Molecular FormulaC14H28BrF2NO2
Molecular Weight360.28 g/mol
Exact Mass359.13
IUPAC Namedibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide
SMILESCCCC[N+](CCCC)(CC(=O)O)C(F)(F)CCC.[Br-]
InChIInChI=1S/C14H27F2NO2.BrH/c1-4-7-10-17(11-8-5-2,12-13(18)19)14(15,16)9-6-3;/h4-12H2,1-3H3;1H
InChIKeyJJBYZBDQAVUBHQ-UHFFFAOYSA-N
XLogP0.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 50.88
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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Related Compounds

carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide
CID 175693980
[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium
CID 87560991
pentane;2,2,2-trifluoroacetic acid
CID 161039566
2,2-difluoroheptanoic acid
CID 14928309
sodium;carbonic acid;hydride;tetrabutylazanium;hydrobromide
CID 173184972
[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium
CID 87561149
3-fluoro-3-pentyloctanoic acid
CID 177137952
carboxymethyl-docosyl-dimethylazanium
CID 21149404
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
CID 163324327
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
pentanedioic acid;tetrabutylazanium
CID 87067487
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922

Frequently Asked Questions

What is the IUPAC name of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide?
The IUPAC name of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide (CID 172743143) is dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide.
What is the SMILES notation for dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide?
The canonical SMILES for dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide is CCCC[N+](CCCC)(CC(=O)O)C(F)(F)CCC.[Br-].
What is the InChIKey of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide?
The InChIKey is JJBYZBDQAVUBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NO2.BrH/c1-4-7-10-17(11-8-5-2,12-13(18)19)14(15,16)9-6-3;/h4-12H2,1-3H3;1H.
What are the key properties of dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide?
dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium bromide has a molecular weight of 360.28 g/mol, XLogP of 0.88, 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 bromide is sourced from PubChem (CID 172743143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).