4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium

C22H42F4N2O3 — CID 142578776

IUPAC4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCNC(=O)C(F)(F)C(F)(F)C(=O)[O-]
InChIInChI=1S/C16H36N.C6H7F4NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-11-3(12)5(7,8)6(9,10)4(13)14/h5-16H2,1-4H3;2H2,1H3,(H,11,12)(H,13,14)/q+1;/p-1
InChIKeyKBBQSCKAMYZKPA-UHFFFAOYSA-M
MW458.58 g/mol
LogP4.15
Rot. Bonds16

About 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium

4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium (PubChem CID 142578776) has the molecular formula C22H42F4N2O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium.

Molecular Properties

Compound Name4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium
PubChem CID142578776
Molecular FormulaC22H42F4N2O3
Molecular Weight458.58 g/mol
Exact Mass458.31
IUPAC Name4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCNC(=O)C(F)(F)C(F)(F)C(=O)[O-]
InChIInChI=1S/C16H36N.C6H7F4NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-11-3(12)5(7,8)6(9,10)4(13)14/h5-16H2,1-4H3;2H2,1H3,(H,11,12)(H,13,14)/q+1;/p-1
InChIKeyKBBQSCKAMYZKPA-UHFFFAOYSA-M
XLogP4.15
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium?
The IUPAC name of 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium (CID 142578776) is 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium.
What is the SMILES notation for 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium?
The canonical SMILES for 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.CCNC(=O)C(F)(F)C(F)(F)C(=O)[O-].
What is the InChIKey of 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium?
The InChIKey is KBBQSCKAMYZKPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H7F4NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-11-3(12)5(7,8)6(9,10)4(13)14/h5-16H2,1-4H3;2H2,1H3,(H,11,12)(H,13,14)/q+1;/p-1.
What are the key properties of 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium?
4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium has a molecular weight of 458.58 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoate;tetrabutylazanium is sourced from PubChem (CID 142578776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).