2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine

C11H12F6N4 — CID 143574021

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine
SMILESCNN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F6N4/c1-19-21-9(18)20-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3,(H3,18,20,21)
InChIKeyQFPFUSYJAUZOHX-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.26
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine (PubChem CID 143574021) has the molecular formula C11H12F6N4 and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine
PubChem CID143574021
Molecular FormulaC11H12F6N4
Molecular Weight314.23 g/mol
Exact Mass314.10
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine
SMILESCNN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F6N4/c1-19-21-9(18)20-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3,(H3,18,20,21)
InChIKeyQFPFUSYJAUZOHX-UHFFFAOYSA-N
XLogP2.26
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine
CID 142011497
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 122082212
1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120913413
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 120602794
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine (CID 143574021) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine is CNN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine?
The InChIKey is QFPFUSYJAUZOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N4/c1-19-21-9(18)20-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3,(H3,18,20,21).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine has a molecular weight of 314.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine is sourced from PubChem (CID 143574021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).