N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide

C16H31F3N4 — CID 109452065

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H31F3N4/c1-7-20-13(23-11-14(2,3)15(23,4)5)21-9-8-10-22(6)12-16(17,18)19/h7-12H2,1-6H3,(H,20,21)
InChIKeySCTCSVIJMGUJII-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.96
Rot. Bonds6

About N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide

N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide (PubChem CID 109452065) has the molecular formula C16H31F3N4 and a molecular weight of 336.45 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide
PubChem CID109452065
Molecular FormulaC16H31F3N4
Molecular Weight336.45 g/mol
Exact Mass336.25
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H31F3N4/c1-7-20-13(23-11-14(2,3)15(23,4)5)21-9-8-10-22(6)12-16(17,18)19/h7-12H2,1-6H3,(H,20,21)
InChIKeySCTCSVIJMGUJII-UHFFFAOYSA-N
XLogP2.96
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide (CID 109452065) is N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide?
The InChIKey is SCTCSVIJMGUJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4/c1-7-20-13(23-11-14(2,3)15(23,4)5)21-9-8-10-22(6)12-16(17,18)19/h7-12H2,1-6H3,(H,20,21).
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide?
N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide has a molecular weight of 336.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]azetidine-1-carboximidamide is sourced from PubChem (CID 109452065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).