1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C16H17FN4O2 — CID 111232535

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN4O2/c1-18-16(19-10-12-6-8-14(17)9-7-12)20-11-13-4-2-3-5-15(13)21(22)23/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeyAQSFXKFCXXZLLM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.60
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111232535) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111232535
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN4O2/c1-18-16(19-10-12-6-8-14(17)9-7-12)20-11-13-4-2-3-5-15(13)21(22)23/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeyAQSFXKFCXXZLLM-UHFFFAOYSA-N
XLogP2.60
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420877
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111853226
2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938845
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411684
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111843869
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111972603

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111232535) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCc1ccc(F)cc1)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is AQSFXKFCXXZLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-18-16(19-10-12-6-8-14(17)9-7-12)20-11-13-4-2-3-5-15(13)21(22)23/h2-9H,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 316.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111232535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).