(2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine

C13H20F3N — CID 162545582

IUPAC(2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine
SMILESCC/C=C\C(=C/C=NC(F)(F)F)C(C)(C)CC
InChIInChI=1S/C13H20F3N/c1-5-7-8-11(12(3,4)6-2)9-10-17-13(14,15)16/h7-10H,5-6H2,1-4H3/b8-7-,11-9+,17-10?
InChIKeyBXEGESMNOFOYPO-JOQDRETBSA-N
MW247.30 g/mol
LogP4.91
Rot. Bonds5

About (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine

(2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine (PubChem CID 162545582) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine
PubChem CID162545582
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Name(2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine
SMILESCC/C=C\C(=C/C=NC(F)(F)F)C(C)(C)CC
InChIInChI=1S/C13H20F3N/c1-5-7-8-11(12(3,4)6-2)9-10-17-13(14,15)16/h7-10H,5-6H2,1-4H3/b8-7-,11-9+,17-10?
InChIKeyBXEGESMNOFOYPO-JOQDRETBSA-N
XLogP4.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine?
The IUPAC name of (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine (CID 162545582) is (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine.
What is the SMILES notation for (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine?
The canonical SMILES for (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine is CC/C=C\C(=C/C=NC(F)(F)F)C(C)(C)CC.
What is the InChIKey of (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine?
The InChIKey is BXEGESMNOFOYPO-JOQDRETBSA-N. The full InChI is InChI=1S/C13H20F3N/c1-5-7-8-11(12(3,4)6-2)9-10-17-13(14,15)16/h7-10H,5-6H2,1-4H3/b8-7-,11-9+,17-10?.
What are the key properties of (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine?
(2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine has a molecular weight of 247.30 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine is sourced from PubChem (CID 162545582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).