3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide

C8H9F3N2 — CID 123658529

IUPAC3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h3-4H,1-2H2,(H3,12,13)
InChIKeyZEZZBEBLVKOLTJ-UHFFFAOYSA-N
MW190.17 g/mol
LogP2.13
Rot. Bonds1

About 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide

3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide (PubChem CID 123658529) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound Name3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide
PubChem CID123658529
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h3-4H,1-2H2,(H3,12,13)
InChIKeyZEZZBEBLVKOLTJ-UHFFFAOYSA-N
XLogP2.13
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide (CID 123658529) is 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide is [H]/N=C(\N)C1=CC(C(F)(F)F)=CCC1.
What is the InChIKey of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is ZEZZBEBLVKOLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h3-4H,1-2H2,(H3,12,13).
What are the key properties of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 190.17 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 123658529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).