N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine

C12H18F3N — CID 135291361

IUPACN-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(=C(\C=C(C)C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H18F3N/c1-8(2)7-9(11(3,4)5)10(16-6)12(13,14)15/h7H,6H2,1-5H3/b10-9+
InChIKeyVLHKEEAHNLZYAS-MDZDMXLPSA-N
MW233.28 g/mol
LogP4.52
Rot. Bonds2

About N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine

N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine (PubChem CID 135291361) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
PubChem CID135291361
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC NameN-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(=C(\C=C(C)C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H18F3N/c1-8(2)7-9(11(3,4)5)10(16-6)12(13,14)15/h7H,6H2,1-5H3/b10-9+
InChIKeyVLHKEEAHNLZYAS-MDZDMXLPSA-N
XLogP4.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.52
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-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine (CID 135291361) is N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine is C=N/C(=C(\C=C(C)C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
The InChIKey is VLHKEEAHNLZYAS-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18F3N/c1-8(2)7-9(11(3,4)5)10(16-6)12(13,14)15/h7H,6H2,1-5H3/b10-9+.
What are the key properties of N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine has a molecular weight of 233.28 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-tert-butyl-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 135291361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).