N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine

C8H12F3N — CID 57132997

IUPACN-tert-butyl-4,4,4-trifluorobut-2-en-1-imine
SMILESCC(C)(C)/N=C/C=CC(F)(F)F
InChIInChI=1S/C8H12F3N/c1-7(2,3)12-6-4-5-8(9,10)11/h4-6H,1-3H3/b5-4?,12-6+
InChIKeyAJLWMMCIUMOPNM-BYOVNBHFSA-N
MW179.19 g/mol
LogP2.97
Rot. Bonds1

About N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine

N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine (PubChem CID 57132997) has the molecular formula C8H12F3N and a molecular weight of 179.19 g/mol. Its IUPAC name is N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine.

Molecular Properties

Compound NameN-tert-butyl-4,4,4-trifluorobut-2-en-1-imine
PubChem CID57132997
Molecular FormulaC8H12F3N
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC NameN-tert-butyl-4,4,4-trifluorobut-2-en-1-imine
SMILESCC(C)(C)/N=C/C=CC(F)(F)F
InChIInChI=1S/C8H12F3N/c1-7(2,3)12-6-4-5-8(9,10)11/h4-6H,1-3H3/b5-4?,12-6+
InChIKeyAJLWMMCIUMOPNM-BYOVNBHFSA-N
XLogP2.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine?
The IUPAC name of N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine (CID 57132997) is N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine.
What is the SMILES notation for N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine?
The canonical SMILES for N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine is CC(C)(C)/N=C/C=CC(F)(F)F.
What is the InChIKey of N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine?
The InChIKey is AJLWMMCIUMOPNM-BYOVNBHFSA-N. The full InChI is InChI=1S/C8H12F3N/c1-7(2,3)12-6-4-5-8(9,10)11/h4-6H,1-3H3/b5-4?,12-6+.
What are the key properties of N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine?
N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine has a molecular weight of 179.19 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,4,4-trifluorobut-2-en-1-imine is sourced from PubChem (CID 57132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).