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

C15H16FN3O — CID 111025676

IUPAC2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H16FN3O/c1-20-14-4-2-3-13(9-14)19-15(17)18-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3,(H3,17,18,19)
InChIKeyVHLPKXHAXOAFSN-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.76
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111025676) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
PubChem CID111025676
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H16FN3O/c1-20-14-4-2-3-13(9-14)19-15(17)18-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3,(H3,17,18,19)
InChIKeyVHLPKXHAXOAFSN-UHFFFAOYSA-N
XLogP2.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111052279
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048346
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111091711
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine (CID 111025676) is 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine?
The InChIKey is VHLPKXHAXOAFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-20-14-4-2-3-13(9-14)19-15(17)18-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3,(H3,17,18,19).
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine?
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 273.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111025676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).