ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate

C14H8F23NO2 — CID 165363434

IUPACethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate
SMILESCC[NH3+].O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12HF23O2.C2H7N/c13-2(14,1(36)37)4(16,17)6(20,21)8(24,25)10(28,29)9(26,27)7(22,23)5(18,19)3(15,11(30,31)32)12(33,34)35;1-2-3/h(H,36,37);2-3H2,1H3
InChIKeyBWXVRBNYCITZOK-UHFFFAOYSA-N
MW659.18 g/mol
LogP4.90
Rot. Bonds9

About ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate

ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate (PubChem CID 165363434) has the molecular formula C14H8F23NO2 and a molecular weight of 659.18 g/mol. Its IUPAC name is ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate.

Molecular Properties

Compound Nameethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate
PubChem CID165363434
Molecular FormulaC14H8F23NO2
Molecular Weight659.18 g/mol
Exact Mass659.02
IUPAC Nameethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate
SMILESCC[NH3+].O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12HF23O2.C2H7N/c13-2(14,1(36)37)4(16,17)6(20,21)8(24,25)10(28,29)9(26,27)7(22,23)5(18,19)3(15,11(30,31)32)12(33,34)35;1-2-3/h(H,36,37);2-3H2,1H3
InChIKeyBWXVRBNYCITZOK-UHFFFAOYSA-N
XLogP4.90
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.18
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
CID 71299621
CID 71299621
copper 2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 175584674
dipotassium;2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 71669306
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide
CID 173271267
tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate
CID 159900616
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium
CID 165339393
potassium 2,2,3,3,4,4,5,5,6-nonafluorodecanoate
CID 175345663
tris(2,2,3,3,4,4-hexafluoropentanoate);indium(3+)
CID 159937984
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-2-(trifluoromethyl)nonane
CID 167303486

Frequently Asked Questions

What is the IUPAC name of ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate?
The IUPAC name of ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate (CID 165363434) is ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate.
What is the SMILES notation for ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate?
The canonical SMILES for ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate is CC[NH3+].O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate?
The InChIKey is BWXVRBNYCITZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HF23O2.C2H7N/c13-2(14,1(36)37)4(16,17)6(20,21)8(24,25)10(28,29)9(26,27)7(22,23)5(18,19)3(15,11(30,31)32)12(33,34)35;1-2-3/h(H,36,37);2-3H2,1H3.
What are the key properties of ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate?
ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate has a molecular weight of 659.18 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate is sourced from PubChem (CID 165363434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).