2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine

C12H22F3N3 — CID 111992603

IUPAC2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCC(C)C1
InChIInChI=1S/C12H22F3N3/c1-9-4-3-5-10(8-9)18-11(16-2)17-7-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyXXTIBBMDYSCPMS-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.68
Rot. Bonds3

About 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111992603) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111992603
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCC(C)C1
InChIInChI=1S/C12H22F3N3/c1-9-4-3-5-10(8-9)18-11(16-2)17-7-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyXXTIBBMDYSCPMS-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.68
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'}

Analyze 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine 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-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 111992603) is 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XXTIBBMDYSCPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-9-4-3-5-10(8-9)18-11(16-2)17-7-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 265.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111992603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).