5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine

C8H10F3N — CID 123793559

IUPAC5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine
SMILES[H]/N=C1\CC=C(C(F)(F)F)C(C)C1
InChIInChI=1S/C8H10F3N/c1-5-4-6(12)2-3-7(5)8(9,10)11/h3,5,12H,2,4H2,1H3/b12-6+
InChIKeyXKTKOIDXVQIQML-WUXMJOGZSA-N
MW177.17 g/mol
LogP2.92
Rot. Bonds

About 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine

5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine (PubChem CID 123793559) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine.

Molecular Properties

Compound Name5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine
PubChem CID123793559
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine
SMILES[H]/N=C1\CC=C(C(F)(F)F)C(C)C1
InChIInChI=1S/C8H10F3N/c1-5-4-6(12)2-3-7(5)8(9,10)11/h3,5,12H,2,4H2,1H3/b12-6+
InChIKeyXKTKOIDXVQIQML-WUXMJOGZSA-N
XLogP2.92
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine?
The IUPAC name of 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine (CID 123793559) is 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine.
What is the SMILES notation for 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine?
The canonical SMILES for 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine is [H]/N=C1\CC=C(C(F)(F)F)C(C)C1.
What is the InChIKey of 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine?
The InChIKey is XKTKOIDXVQIQML-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H10F3N/c1-5-4-6(12)2-3-7(5)8(9,10)11/h3,5,12H,2,4H2,1H3/b12-6+.
What are the key properties of 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine?
5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine has a molecular weight of 177.17 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(trifluoromethyl)cyclohex-3-en-1-imine is sourced from PubChem (CID 123793559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).