N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide

C6H7F3N2 — CID 136627146

IUPACN'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide
SMILESC#C/N=C(\C)NCC(F)(F)F
InChIInChI=1S/C6H7F3N2/c1-3-10-5(2)11-4-6(7,8)9/h1H,4H2,2H3,(H,10,11)
InChIKeyQWCYULVLIPKQLG-UHFFFAOYSA-N
MW164.13 g/mol
LogP1.15
Rot. Bonds1

About N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide

N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide (PubChem CID 136627146) has the molecular formula C6H7F3N2 and a molecular weight of 164.13 g/mol. Its IUPAC name is N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide.

Molecular Properties

Compound NameN'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide
PubChem CID136627146
Molecular FormulaC6H7F3N2
Molecular Weight164.13 g/mol
Exact Mass164.06
IUPAC NameN'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide
SMILESC#C/N=C(\C)NCC(F)(F)F
InChIInChI=1S/C6H7F3N2/c1-3-10-5(2)11-4-6(7,8)9/h1H,4H2,2H3,(H,10,11)
InChIKeyQWCYULVLIPKQLG-UHFFFAOYSA-N
XLogP1.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.13
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide?
The IUPAC name of N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide (CID 136627146) is N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide.
What is the SMILES notation for N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide?
The canonical SMILES for N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide is C#C/N=C(\C)NCC(F)(F)F.
What is the InChIKey of N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide?
The InChIKey is QWCYULVLIPKQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2/c1-3-10-5(2)11-4-6(7,8)9/h1H,4H2,2H3,(H,10,11).
What are the key properties of N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide?
N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide has a molecular weight of 164.13 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethynyl-N-(2,2,2-trifluoroethyl)ethanimidamide is sourced from PubChem (CID 136627146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).