2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide

C11H16F3N5 — CID 176538593

IUPAC2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide
SMILES[H]/N=C(\N)NC/C(N)=N/C1=CC=C(C(F)(F)F)CC1C
InChIInChI=1S/C11H16F3N5/c1-6-4-7(11(12,13)14)2-3-8(6)19-9(15)5-18-10(16)17/h2-3,6H,4-5H2,1H3,(H2,15,19)(H4,16,17,18)
InChIKeyCULSOTYCZSHNCW-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.24
Rot. Bonds3

About 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide

2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide (PubChem CID 176538593) has the molecular formula C11H16F3N5 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide.

Molecular Properties

Compound Name2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide
PubChem CID176538593
Molecular FormulaC11H16F3N5
Molecular Weight275.28 g/mol
Exact Mass275.14
IUPAC Name2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide
SMILES[H]/N=C(\N)NC/C(N)=N/C1=CC=C(C(F)(F)F)CC1C
InChIInChI=1S/C11H16F3N5/c1-6-4-7(11(12,13)14)2-3-8(6)19-9(15)5-18-10(16)17/h2-3,6H,4-5H2,1H3,(H2,15,19)(H4,16,17,18)
InChIKeyCULSOTYCZSHNCW-UHFFFAOYSA-N
XLogP1.24
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide?
The IUPAC name of 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide (CID 176538593) is 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide.
What is the SMILES notation for 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide?
The canonical SMILES for 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide is [H]/N=C(\N)NC/C(N)=N/C1=CC=C(C(F)(F)F)CC1C.
What is the InChIKey of 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide?
The InChIKey is CULSOTYCZSHNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5/c1-6-4-7(11(12,13)14)2-3-8(6)19-9(15)5-18-10(16)17/h2-3,6H,4-5H2,1H3,(H2,15,19)(H4,16,17,18).
What are the key properties of 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide?
2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide has a molecular weight of 275.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidamido-N'-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanimidamide is sourced from PubChem (CID 176538593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).