5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine

C12H12F3N — CID 91159993

IUPAC5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine
SMILES[H]/N=C1\CC=CC(C#CC2CC2)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3N/c13-12(14,15)11(7-5-9-3-4-9)6-1-2-10(16)8-11/h1,6,9,16H,2-4,8H2/b16-10+
InChIKeyHXCHFAZXHKQZHP-MHWRWJLKSA-N
MW227.23 g/mol
LogP3.32
Rot. Bonds

About 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine

5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine (PubChem CID 91159993) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine.

Molecular Properties

Compound Name5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine
PubChem CID91159993
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine
SMILES[H]/N=C1\CC=CC(C#CC2CC2)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3N/c13-12(14,15)11(7-5-9-3-4-9)6-1-2-10(16)8-11/h1,6,9,16H,2-4,8H2/b16-10+
InChIKeyHXCHFAZXHKQZHP-MHWRWJLKSA-N
XLogP3.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.32
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
The IUPAC name of 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine (CID 91159993) is 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine.
What is the SMILES notation for 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
The canonical SMILES for 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine is [H]/N=C1\CC=CC(C#CC2CC2)(C(F)(F)F)C1.
What is the InChIKey of 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
The InChIKey is HXCHFAZXHKQZHP-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H12F3N/c13-12(14,15)11(7-5-9-3-4-9)6-1-2-10(16)8-11/h1,6,9,16H,2-4,8H2/b16-10+.
What are the key properties of 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine has a molecular weight of 227.23 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethynyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine is sourced from PubChem (CID 91159993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).