carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium

C9H13F7NO3+ — CID 90078635

IUPACcarboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium
SMILESC[N+](C)(CC(=O)O)CC(F)(OC(F)(F)CF)C(F)(F)F
InChIInChI=1S/C9H12F7NO3/c1-17(2,3-6(18)19)5-7(11,9(14,15)16)20-8(12,13)4-10/h3-5H2,1-2H3/p+1
InChIKeyKZBIDWBFNLACIS-UHFFFAOYSA-O
MW316.19 g/mol
LogP1.95
Rot. Bonds7

About carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium

carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium (PubChem CID 90078635) has the molecular formula C9H13F7NO3+ and a molecular weight of 316.19 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium
PubChem CID90078635
Molecular FormulaC9H13F7NO3+
Molecular Weight316.19 g/mol
Exact Mass316.08
IUPAC Namecarboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium
SMILESC[N+](C)(CC(=O)O)CC(F)(OC(F)(F)CF)C(F)(F)F
InChIInChI=1S/C9H12F7NO3/c1-17(2,3-6(18)19)5-7(11,9(14,15)16)20-8(12,13)4-10/h3-5H2,1-2H3/p+1
InChIKeyKZBIDWBFNLACIS-UHFFFAOYSA-O
XLogP1.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium (CID 90078635) is carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium is C[N+](C)(CC(=O)O)CC(F)(OC(F)(F)CF)C(F)(F)F.
What is the InChIKey of carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium?
The InChIKey is KZBIDWBFNLACIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12F7NO3/c1-17(2,3-6(18)19)5-7(11,9(14,15)16)20-8(12,13)4-10/h3-5H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium?
carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium has a molecular weight of 316.19 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium is sourced from PubChem (CID 90078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).