N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine

C11H16F3N — CID 167038805

IUPACN-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
SMILESC=N/C=C(C(=C/C)\C(C)(C)C)/C(F)(F)F
InChIInChI=1S/C11H16F3N/c1-6-8(10(2,3)4)9(7-15-5)11(12,13)14/h6-7H,5H2,1-4H3/b8-6+,9-7+
InChIKeyKCHIQNQJHOAKMB-CDJQDVQCSA-N
MW219.25 g/mol
LogP4.13
Rot. Bonds2

About N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine

N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine (PubChem CID 167038805) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
PubChem CID167038805
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC NameN-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
SMILESC=N/C=C(C(=C/C)\C(C)(C)C)/C(F)(F)F
InChIInChI=1S/C11H16F3N/c1-6-8(10(2,3)4)9(7-15-5)11(12,13)14/h6-7H,5H2,1-4H3/b8-6+,9-7+
InChIKeyKCHIQNQJHOAKMB-CDJQDVQCSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine (CID 167038805) is N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine is C=N/C=C(C(=C/C)\C(C)(C)C)/C(F)(F)F.
What is the InChIKey of N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?
The InChIKey is KCHIQNQJHOAKMB-CDJQDVQCSA-N. The full InChI is InChI=1S/C11H16F3N/c1-6-8(10(2,3)4)9(7-15-5)11(12,13)14/h6-7H,5H2,1-4H3/b8-6+,9-7+.
What are the key properties of N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?
N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine has a molecular weight of 219.25 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-3-tert-butyl-2-(trifluoromethyl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 167038805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).