1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate

C13H25F3N3O2- — CID 165053839

IUPAC1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate
SMILESCCCCC(CC(F)(F)F)C(=O)[O-].[H]N=C(N(C)C)N(C)C
InChIInChI=1S/C8H13F3O2.C5H13N3/c1-2-3-4-6(7(12)13)5-8(9,10)11;1-7(2)5(6)8(3)4/h6H,2-5H2,1H3,(H,12,13);6H,1-4H3/p-1
InChIKeyQBWCCEXOWKEOKR-UHFFFAOYSA-M
MW312.36 g/mol
LogP1.54
Rot. Bonds5

About 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate

1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate (PubChem CID 165053839) has the molecular formula C13H25F3N3O2- and a molecular weight of 312.36 g/mol. Its IUPAC name is 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate.

Molecular Properties

Compound Name1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate
PubChem CID165053839
Molecular FormulaC13H25F3N3O2-
Molecular Weight312.36 g/mol
Exact Mass312.19
IUPAC Name1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate
SMILESCCCCC(CC(F)(F)F)C(=O)[O-].[H]N=C(N(C)C)N(C)C
InChIInChI=1S/C8H13F3O2.C5H13N3/c1-2-3-4-6(7(12)13)5-8(9,10)11;1-7(2)5(6)8(3)4/h6H,2-5H2,1H3,(H,12,13);6H,1-4H3/p-1
InChIKeyQBWCCEXOWKEOKR-UHFFFAOYSA-M
XLogP1.54
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate?
The IUPAC name of 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate (CID 165053839) is 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate.
What is the SMILES notation for 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate?
The canonical SMILES for 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate is CCCCC(CC(F)(F)F)C(=O)[O-].[H]N=C(N(C)C)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate?
The InChIKey is QBWCCEXOWKEOKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13F3O2.C5H13N3/c1-2-3-4-6(7(12)13)5-8(9,10)11;1-7(2)5(6)8(3)4/h6H,2-5H2,1H3,(H,12,13);6H,1-4H3/p-1.
What are the key properties of 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate?
1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate has a molecular weight of 312.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethylguanidine;2-(2,2,2-trifluoroethyl)hexanoate is sourced from PubChem (CID 165053839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).