1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine

C9H11F3N4 — CID 116510520

IUPAC1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
SMILESCc1ccc(/N=C(\N)NN)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N4/c1-5-2-3-6(15-8(13)16-14)4-7(5)9(10,11)12/h2-4H,14H2,1H3,(H3,13,15,16)
InChIKeyXDDINUCCRONELI-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.42
Rot. Bonds1

About 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine

1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 116510520) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
PubChem CID116510520
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
SMILESCc1ccc(/N=C(\N)NN)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N4/c1-5-2-3-6(15-8(13)16-14)4-7(5)9(10,11)12/h2-4H,14H2,1H3,(H3,13,15,16)
InChIKeyXDDINUCCRONELI-UHFFFAOYSA-N
XLogP1.42
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]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 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine (CID 116510520) is 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine is Cc1ccc(/N=C(\N)NN)cc1C(F)(F)F.
What is the InChIKey of 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is XDDINUCCRONELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4/c1-5-2-3-6(15-8(13)16-14)4-7(5)9(10,11)12/h2-4H,14H2,1H3,(H3,13,15,16).
What are the key properties of 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 232.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[4-methyl-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 116510520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).