N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid

C14H29F2NO5S — CID 162621643

IUPACN,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid
SMILESCC(C)(C)COC(=O)CC(F)(F)S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C8H14F2O5S.C6H15N/c1-7(2,3)5-15-6(11)4-8(9,10)16(12,13)14;1-4-7(5-2)6-3/h4-5H2,1-3H3,(H,12,13,14);4-6H2,1-3H3
InChIKeyWAGXXYIEIFBETK-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.79
Rot. Bonds7

About N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid

N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid (PubChem CID 162621643) has the molecular formula C14H29F2NO5S and a molecular weight of 361.45 g/mol. Its IUPAC name is N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid
PubChem CID162621643
Molecular FormulaC14H29F2NO5S
Molecular Weight361.45 g/mol
Exact Mass361.17
IUPAC NameN,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid
SMILESCC(C)(C)COC(=O)CC(F)(F)S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C8H14F2O5S.C6H15N/c1-7(2,3)5-15-6(11)4-8(9,10)16(12,13)14;1-4-7(5-2)6-3/h4-5H2,1-3H3,(H,12,13,14);4-6H2,1-3H3
InChIKeyWAGXXYIEIFBETK-UHFFFAOYSA-N
XLogP2.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid (CID 162621643) is N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid is CC(C)(C)COC(=O)CC(F)(F)S(=O)(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid?
The InChIKey is WAGXXYIEIFBETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O5S.C6H15N/c1-7(2,3)5-15-6(11)4-8(9,10)16(12,13)14;1-4-7(5-2)6-3/h4-5H2,1-3H3,(H,12,13,14);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid?
N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid has a molecular weight of 361.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 162621643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).