1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine

C8H17F3N2 — CID 170937923

IUPAC1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine
SMILESCC(NCC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C8H17F3N2/c1-6(13-7(2,3)4)12-5-8(9,10)11/h6,12-13H,5H2,1-4H3
InChIKeyJZNNKAMCVYABTF-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.87
Rot. Bonds3

About 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine

1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine (PubChem CID 170937923) has the molecular formula C8H17F3N2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine
PubChem CID170937923
Molecular FormulaC8H17F3N2
Molecular Weight198.23 g/mol
Exact Mass198.13
IUPAC Name1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine
SMILESCC(NCC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C8H17F3N2/c1-6(13-7(2,3)4)12-5-8(9,10)11/h6,12-13H,5H2,1-4H3
InChIKeyJZNNKAMCVYABTF-UHFFFAOYSA-N
XLogP1.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine?
The IUPAC name of 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine (CID 170937923) is 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine.
What is the SMILES notation for 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine?
The canonical SMILES for 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine is CC(NCC(F)(F)F)NC(C)(C)C.
What is the InChIKey of 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine?
The InChIKey is JZNNKAMCVYABTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2/c1-6(13-7(2,3)4)12-5-8(9,10)11/h6,12-13H,5H2,1-4H3.
What are the key properties of 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine?
1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine has a molecular weight of 198.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-tert-butyl-1-N-(2,2,2-trifluoroethyl)ethane-1,1-diamine is sourced from PubChem (CID 170937923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).