2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

C15H21F3N4O2 — CID 109471467

IUPAC2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NCCC(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-19-14(21-11-9-15(16,17)18)20-10-3-2-4-12-5-7-13(8-6-12)22(23)24/h5-8H,2-4,9-11H2,1H3,(H2,19,20,21)
InChIKeyDWAJEHHTEHAIII-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.03
Rot. Bonds8

About 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471467) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471467
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NCCC(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-19-14(21-11-9-15(16,17)18)20-10-3-2-4-12-5-7-13(8-6-12)22(23)24/h5-8H,2-4,9-11H2,1H3,(H2,19,20,21)
InChIKeyDWAJEHHTEHAIII-UHFFFAOYSA-N
XLogP3.03
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[4-(4-nitrophenyl)butyl]-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

Related Compounds

2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
CID 111759371
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111764690
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473164
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111444456
2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474234
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid
CID 119137649
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471467) is 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DWAJEHHTEHAIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-19-14(21-11-9-15(16,17)18)20-10-3-2-4-12-5-7-13(8-6-12)22(23)24/h5-8H,2-4,9-11H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 346.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).