N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide

C9H17F3N2 — CID 168742268

IUPACN-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide
SMILESCC/C(=N\CC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C9H17F3N2/c1-5-7(14-8(2,3)4)13-6-9(10,11)12/h5-6H2,1-4H3,(H,13,14)
InChIKeyDCUAFRFBCKHQQS-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.75
Rot. Bonds2

About N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide

N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide (PubChem CID 168742268) has the molecular formula C9H17F3N2 and a molecular weight of 210.24 g/mol. Its IUPAC name is N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide.

Molecular Properties

Compound NameN-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide
PubChem CID168742268
Molecular FormulaC9H17F3N2
Molecular Weight210.24 g/mol
Exact Mass210.13
IUPAC NameN-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide
SMILESCC/C(=N\CC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C9H17F3N2/c1-5-7(14-8(2,3)4)13-6-9(10,11)12/h5-6H2,1-4H3,(H,13,14)
InChIKeyDCUAFRFBCKHQQS-UHFFFAOYSA-N
XLogP2.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.75
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'}

Analyze N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide?
The IUPAC name of N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide (CID 168742268) is N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide.
What is the SMILES notation for N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide?
The canonical SMILES for N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide is CC/C(=N\CC(F)(F)F)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide?
The InChIKey is DCUAFRFBCKHQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2/c1-5-7(14-8(2,3)4)13-6-9(10,11)12/h5-6H2,1-4H3,(H,13,14).
What are the key properties of N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide?
N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide has a molecular weight of 210.24 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(2,2,2-trifluoroethyl)propanimidamide is sourced from PubChem (CID 168742268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).