N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid

C13H27F2NO5S — CID 171925619

IUPACN,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C7H12F2O5S.C6H15N/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-4-7(5-2)6-3/h4H2,1-3H3,(H,11,12,13);4-6H2,1-3H3
InChIKeyOLQVYTZMWXSKKC-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.40
Rot. Bonds6

About N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid

N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 171925619) has the molecular formula C13H27F2NO5S and a molecular weight of 347.42 g/mol. Its IUPAC name is N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID171925619
Molecular FormulaC13H27F2NO5S
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C7H12F2O5S.C6H15N/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-4-7(5-2)6-3/h4H2,1-3H3,(H,11,12,13);4-6H2,1-3H3
InChIKeyOLQVYTZMWXSKKC-UHFFFAOYSA-N
XLogP2.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-Dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium
CID 86650902
Triethylammonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86674875
2-(2,2-Dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium
CID 87183170
2-(2,2-Dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium
CID 87524538
2-(2,2-Dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium
CID 87524539
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
2-[3-[[3-(2,2-Difluoro-2-sulfoethoxy)-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89900880
2-[3-[[3-(2,2-Difluoro-2-sulfoethoxy)-3-oxopropyl]-(3-ethoxy-3-oxopropyl)amino]propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89900881
2-[3-[Bis(3-methoxy-3-oxopropyl)amino]propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89901658
2-[3-(Dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 129070501
N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 171925613
N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 171925618

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid (CID 171925619) is N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid is CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is OLQVYTZMWXSKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O5S.C6H15N/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-4-7(5-2)6-3/h4H2,1-3H3,(H,11,12,13);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid?
N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 347.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 171925619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).