1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine

C13H16F3N3S — CID 123819141

IUPAC1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine
SMILES[H]/N=C1C(=N\C(C)C)\CCCC\1c1csc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3S/c1-7(2)18-9-5-3-4-8(11(9)17)10-6-20-12(19-10)13(14,15)16/h6-8,17H,3-5H2,1-2H3/b17-11-,18-9+
InChIKeySTTRZCKIJMOGGC-ZLRQUGRKSA-N
MW303.35 g/mol
LogP4.30
Rot. Bonds2

About 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine

1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine (PubChem CID 123819141) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine.

Molecular Properties

Compound Name1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine
PubChem CID123819141
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine
SMILES[H]/N=C1C(=N\C(C)C)\CCCC\1c1csc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3S/c1-7(2)18-9-5-3-4-8(11(9)17)10-6-20-12(19-10)13(14,15)16/h6-8,17H,3-5H2,1-2H3/b17-11-,18-9+
InChIKeySTTRZCKIJMOGGC-ZLRQUGRKSA-N
XLogP4.30
TPSA49.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine?
The IUPAC name of 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine (CID 123819141) is 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine.
What is the SMILES notation for 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine?
The canonical SMILES for 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine is [H]/N=C1C(=N\C(C)C)\CCCC\1c1csc(C(F)(F)F)n1.
What is the InChIKey of 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine?
The InChIKey is STTRZCKIJMOGGC-ZLRQUGRKSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-7(2)18-9-5-3-4-8(11(9)17)10-6-20-12(19-10)13(14,15)16/h6-8,17H,3-5H2,1-2H3/b17-11-,18-9+.
What are the key properties of 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine?
1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine has a molecular weight of 303.35 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-propan-2-yl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]cyclohexane-1,2-diimine is sourced from PubChem (CID 123819141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).