1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine

C14H19F2N3O2S — CID 122099377

IUPAC1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
SMILESCS(=O)(=O)CC1(C/N=C(\N)Nc2cc(F)ccc2F)CCC1
InChIInChI=1S/C14H19F2N3O2S/c1-22(20,21)9-14(5-2-6-14)8-18-13(17)19-12-7-10(15)3-4-11(12)16/h3-4,7H,2,5-6,8-9H2,1H3,(H3,17,18,19)
InChIKeyLWEHXTMXMLKIHQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.91
Rot. Bonds5

About 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine

1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine (PubChem CID 122099377) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
PubChem CID122099377
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
SMILESCS(=O)(=O)CC1(C/N=C(\N)Nc2cc(F)ccc2F)CCC1
InChIInChI=1S/C14H19F2N3O2S/c1-22(20,21)9-14(5-2-6-14)8-18-13(17)19-12-7-10(15)3-4-11(12)16/h3-4,7H,2,5-6,8-9H2,1H3,(H3,17,18,19)
InChIKeyLWEHXTMXMLKIHQ-UHFFFAOYSA-N
XLogP1.91
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.91
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'}

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Related Compounds

2-benzyl-1-(2,5-difluorophenyl)guanidine
CID 130567646
1-(2,5-difluorophenyl)-2-methylguanidine
CID 62379981
2-[2-(cyclopenten-1-yl)-2-methylpropyl]-1-(2,5-difluorophenyl)guanidine
CID 122098326
1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine
CID 122082845
1-(2-chloro-5-fluorophenyl)-2-ethylguanidine
CID 107531361
2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine
CID 122098759
1-(5-bromo-2-fluorophenyl)-2-ethylguanidine
CID 62381111
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
CID 62379802
1-(2,5-difluorophenyl)-2-[(3-methoxyoxan-4-yl)methyl]guanidine
CID 122097384
N-(2,5-difluorophenyl)-1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565442
2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide
CID 122126084

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine (CID 122099377) is 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine is CS(=O)(=O)CC1(C/N=C(\N)Nc2cc(F)ccc2F)CCC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The InChIKey is LWEHXTMXMLKIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2S/c1-22(20,21)9-14(5-2-6-14)8-18-13(17)19-12-7-10(15)3-4-11(12)16/h3-4,7H,2,5-6,8-9H2,1H3,(H3,17,18,19).
What are the key properties of 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine has a molecular weight of 331.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine is sourced from PubChem (CID 122099377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).