N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine

C13H19F2N — CID 176552929

IUPACN-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine
SMILESC=C/C(=C(\N=C)C1CCC(C)CC1)C(F)F
InChIInChI=1S/C13H19F2N/c1-4-11(13(14)15)12(16-3)10-7-5-9(2)6-8-10/h4,9-10,13H,1,3,5-8H2,2H3/b12-11+
InChIKeyMYGTUYXUHHXFEU-VAWYXSNFSA-N
MW227.30 g/mol
LogP4.22
Rot. Bonds4

About N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine

N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine (PubChem CID 176552929) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine
PubChem CID176552929
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine
SMILESC=C/C(=C(\N=C)C1CCC(C)CC1)C(F)F
InChIInChI=1S/C13H19F2N/c1-4-11(13(14)15)12(16-3)10-7-5-9(2)6-8-10/h4,9-10,13H,1,3,5-8H2,2H3/b12-11+
InChIKeyMYGTUYXUHHXFEU-VAWYXSNFSA-N
XLogP4.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 54.22
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)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine (CID 176552929) is N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine is C=C/C(=C(\N=C)C1CCC(C)CC1)C(F)F.
What is the InChIKey of N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine?
The InChIKey is MYGTUYXUHHXFEU-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H19F2N/c1-4-11(13(14)15)12(16-3)10-7-5-9(2)6-8-10/h4,9-10,13H,1,3,5-8H2,2H3/b12-11+.
What are the key properties of N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine?
N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine has a molecular weight of 227.30 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-(difluoromethyl)-1-(4-methylcyclohexyl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 176552929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).