1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide

C8H9F3N2 — CID 152680541

IUPAC1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)7(6(12)13)4-2-1-3-5-7/h1-4H,5H2,(H3,12,13)
InChIKeyZNLIQHWIYFRQKU-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.99
Rot. Bonds1

About 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide

1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide (PubChem CID 152680541) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide.

Molecular Properties

Compound Name1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide
PubChem CID152680541
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)7(6(12)13)4-2-1-3-5-7/h1-4H,5H2,(H3,12,13)
InChIKeyZNLIQHWIYFRQKU-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide?
The IUPAC name of 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide (CID 152680541) is 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide.
What is the SMILES notation for 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide?
The canonical SMILES for 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide is [H]/N=C(\N)C1(C(F)(F)F)C=CC=CC1.
What is the InChIKey of 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide?
The InChIKey is ZNLIQHWIYFRQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c9-8(10,11)7(6(12)13)4-2-1-3-5-7/h1-4H,5H2,(H3,12,13).
What are the key properties of 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide?
1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide has a molecular weight of 190.17 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboximidamide is sourced from PubChem (CID 152680541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).