(E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine

C12H20F3NO — CID 129070262

IUPAC(E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine
SMILESCC(C)C/C(=N\OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H20F3NO/c1-9(2)8-11(16-17-12(13,14)15)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3/b16-11+
InChIKeyPLIPXYYWMLBQAG-LFIBNONCSA-N
MW251.29 g/mol
LogP4.51
Rot. Bonds4

About (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine

(E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine (PubChem CID 129070262) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine.

Molecular Properties

Compound Name(E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine
PubChem CID129070262
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name(E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine
SMILESCC(C)C/C(=N\OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H20F3NO/c1-9(2)8-11(16-17-12(13,14)15)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3/b16-11+
InChIKeyPLIPXYYWMLBQAG-LFIBNONCSA-N
XLogP4.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine?
The IUPAC name of (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine (CID 129070262) is (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine.
What is the SMILES notation for (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine?
The canonical SMILES for (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine is CC(C)C/C(=N\OC(F)(F)F)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine?
The InChIKey is PLIPXYYWMLBQAG-LFIBNONCSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)8-11(16-17-12(13,14)15)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3/b16-11+.
What are the key properties of (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine?
(E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine has a molecular weight of 251.29 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-3-methyl-N-(trifluoromethoxy)butan-1-imine is sourced from PubChem (CID 129070262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).