1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine

C15H15F2N3 — CID 51131588

IUPAC1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine
SMILESN/C(=N\Cc1ccc(F)c(F)c1)NCc1ccccc1
InChIInChI=1S/C15H15F2N3/c16-13-7-6-12(8-14(13)17)10-20-15(18)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H3,18,19,20)
InChIKeyCYTPCQJEOXIUAU-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.57
Rot. Bonds4

About 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine

1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine (PubChem CID 51131588) has the molecular formula C15H15F2N3 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine
PubChem CID51131588
Molecular FormulaC15H15F2N3
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine
SMILESN/C(=N\Cc1ccc(F)c(F)c1)NCc1ccccc1
InChIInChI=1S/C15H15F2N3/c16-13-7-6-12(8-14(13)17)10-20-15(18)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H3,18,19,20)
InChIKeyCYTPCQJEOXIUAU-UHFFFAOYSA-N
XLogP2.57
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 78882834
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 111439321
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
2-benzyl-1-(2,5-difluorophenyl)guanidine
CID 130567646
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine?
The IUPAC name of 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine (CID 51131588) is 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine?
The canonical SMILES for 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine is N/C(=N\Cc1ccc(F)c(F)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine?
The InChIKey is CYTPCQJEOXIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3/c16-13-7-6-12(8-14(13)17)10-20-15(18)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H3,18,19,20).
What are the key properties of 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine?
1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine has a molecular weight of 275.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine is sourced from PubChem (CID 51131588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).