carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium

C9H15F5NO2+ — CID 163324327

IUPACcarboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
SMILESC[N+](C)(CCCC(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F5NO2/c1-15(2,6-7(16)17)5-3-4-8(10,11)9(12,13)14/h3-6H2,1-2H3/p+1
InChIKeyOTIWXZROVPCJSY-UHFFFAOYSA-O
MW264.21 g/mol
LogP2.13
Rot. Bonds6

About carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium

carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium (PubChem CID 163324327) has the molecular formula C9H15F5NO2+ and a molecular weight of 264.21 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
PubChem CID163324327
Molecular FormulaC9H15F5NO2+
Molecular Weight264.21 g/mol
Exact Mass264.10
IUPAC Namecarboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
SMILESC[N+](C)(CCCC(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F5NO2/c1-15(2,6-7(16)17)5-3-4-8(10,11)9(12,13)14/h3-6H2,1-2H3/p+1
InChIKeyOTIWXZROVPCJSY-UHFFFAOYSA-O
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
CID 163324330
carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium
CID 139596056
carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium
CID 3073037
2-[dimethyl(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)azaniumyl]acetate
CID 165364898
carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 123774725
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 139596176
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfonylamino)propyl]azanium
CID 139597261
carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
carboxymethyl-dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azanium
CID 14496536
carboxymethyl-(10-hydroxydecyl)-dimethylazanium
CID 54427738

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium (CID 163324327) is carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium is C[N+](C)(CCCC(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium?
The InChIKey is OTIWXZROVPCJSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14F5NO2/c1-15(2,6-7(16)17)5-3-4-8(10,11)9(12,13)14/h3-6H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium?
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium has a molecular weight of 264.21 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium is sourced from PubChem (CID 163324327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).