dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium

C13H8F14N+ — CID 91567181

IUPACdimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium
SMILESC[N+](C)(c1cc(F)cc(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F14N/c1-28(2,7-4-5(14)3-6(15)8(7)16)13(26,27)11(21,22)9(17,18)10(19,20)12(23,24)25/h3-4H,1-2H3/q+1
InChIKeyKLVFACRKPRRDDJ-UHFFFAOYSA-N
MW444.19 g/mol
LogP5.73
Rot. Bonds5

About dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium

dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium (PubChem CID 91567181) has the molecular formula C13H8F14N+ and a molecular weight of 444.19 g/mol. Its IUPAC name is dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium.

Molecular Properties

Compound Namedimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium
PubChem CID91567181
Molecular FormulaC13H8F14N+
Molecular Weight444.19 g/mol
Exact Mass444.04
IUPAC Namedimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium
SMILESC[N+](C)(c1cc(F)cc(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F14N/c1-28(2,7-4-5(14)3-6(15)8(7)16)13(26,27)11(21,22)9(17,18)10(19,20)12(23,24)25/h3-4H,1-2H3/q+1
InChIKeyKLVFACRKPRRDDJ-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.19
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole
CID 55211317
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
2-methyl-1-(2,3,5-trifluorophenyl)propan-2-amine
CID 117112050
(1S)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine
CID 131505705
1,1,1,2,2,3,3,4,4-nonafluoro-5,5-dimethylhexane
CID 129191399
(1R)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
CID 171248131
2-methyl-1-(2,3,5-trifluoroanilino)butan-2-ol
CID 114493086
trifluoro(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium
CID 87372234
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-2-methylnonan-2-amine
CID 87970536
2,3,5-trifluorophenol
CID 2733311
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;tetramethylazanium
CID 175157048

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium?
The IUPAC name of dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium (CID 91567181) is dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium.
What is the SMILES notation for dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium?
The canonical SMILES for dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium is C[N+](C)(c1cc(F)cc(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium?
The InChIKey is KLVFACRKPRRDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F14N/c1-28(2,7-4-5(14)3-6(15)8(7)16)13(26,27)11(21,22)9(17,18)10(19,20)12(23,24)25/h3-4H,1-2H3/q+1.
What are the key properties of dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium?
dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium has a molecular weight of 444.19 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2,3,5-trifluorophenyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)azanium is sourced from PubChem (CID 91567181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).