2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide

C14H18F2IN3 — CID 122126084

IUPAC2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide
SMILESI.N/C(=N\[C@@H]1C[C@H]1C1CCC1)Nc1cc(F)ccc1F
InChIInChI=1S/C14H17F2N3.HI/c15-9-4-5-11(16)13(6-9)19-14(17)18-12-7-10(12)8-2-1-3-8;/h4-6,8,10,12H,1-3,7H2,(H3,17,18,19);1H/t10-,12+;/m0./s1
InChIKeyJTFQKKGTJWRKKM-XOZOLZJESA-N
MW393.22 g/mol
LogP3.50
Rot. Bonds3

About 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide

2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide (PubChem CID 122126084) has the molecular formula C14H18F2IN3 and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide
PubChem CID122126084
Molecular FormulaC14H18F2IN3
Molecular Weight393.22 g/mol
Exact Mass393.05
IUPAC Name2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide
SMILESI.N/C(=N\[C@@H]1C[C@H]1C1CCC1)Nc1cc(F)ccc1F
InChIInChI=1S/C14H17F2N3.HI/c15-9-4-5-11(16)13(6-9)19-14(17)18-12-7-10(12)8-2-1-3-8;/h4-6,8,10,12H,1-3,7H2,(H3,17,18,19);1H/t10-,12+;/m0./s1
InChIKeyJTFQKKGTJWRKKM-XOZOLZJESA-N
XLogP3.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-2-methylguanidine
CID 62379981
3-amino-N-(2,5-difluorophenyl)cyclohexane-1-carboxamide
CID 55146164
N-(2,5-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890193
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(4-ethylphenyl)guanidine
CID 120666058
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 120666060
1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine
CID 122082845
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(3,5-dimethylphenyl)guanidine
CID 120666092
1-(2-bromo-4-fluorophenyl)-2-cyclopropylguanidine
CID 62380000
2-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]-N-(2,5-difluorophenyl)acetamide
CID 100901426
2-[cycloheptyl(methyl)amino]-N-(2,5-difluorophenyl)acetamide
CID 16577767
cis-(1S,2R)-N-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxamide
CID 841868
2-benzyl-1-(2,5-difluorophenyl)guanidine
CID 130567646

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide (CID 122126084) is 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide is I.N/C(=N\[C@@H]1C[C@H]1C1CCC1)Nc1cc(F)ccc1F.
What is the InChIKey of 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide?
The InChIKey is JTFQKKGTJWRKKM-XOZOLZJESA-N. The full InChI is InChI=1S/C14H17F2N3.HI/c15-9-4-5-11(16)13(6-9)19-14(17)18-12-7-10(12)8-2-1-3-8;/h4-6,8,10,12H,1-3,7H2,(H3,17,18,19);1H/t10-,12+;/m0./s1.
What are the key properties of 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide?
2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide has a molecular weight of 393.22 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide is sourced from PubChem (CID 122126084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).