N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide

C16H29F3N4 — CID 109452103

IUPACN'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H29F3N4/c1-6-20-13(23-10-14(2,3)15(23,4)5)21-12-7-8-22(9-12)11-16(17,18)19/h12H,6-11H2,1-5H3,(H,20,21)
InChIKeyCSJNXVPKDKQNQT-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.71
Rot. Bonds3

About N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide

N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide (PubChem CID 109452103) has the molecular formula C16H29F3N4 and a molecular weight of 334.43 g/mol. Its IUPAC name is N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide
PubChem CID109452103
Molecular FormulaC16H29F3N4
Molecular Weight334.43 g/mol
Exact Mass334.23
IUPAC NameN'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H29F3N4/c1-6-20-13(23-10-14(2,3)15(23,4)5)21-12-7-8-22(9-12)11-16(17,18)19/h12H,6-11H2,1-5H3,(H,20,21)
InChIKeyCSJNXVPKDKQNQT-UHFFFAOYSA-N
XLogP2.71
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide?
The IUPAC name of N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide (CID 109452103) is N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide.
What is the SMILES notation for N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide?
The canonical SMILES for N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide?
The InChIKey is CSJNXVPKDKQNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/c1-6-20-13(23-10-14(2,3)15(23,4)5)21-12-7-8-22(9-12)11-16(17,18)19/h12H,6-11H2,1-5H3,(H,20,21).
What are the key properties of N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide?
N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide has a molecular weight of 334.43 g/mol, XLogP of 2.71, 3 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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide is sourced from PubChem (CID 109452103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).