2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide

C16H17ClFIN4 — CID 120679877

IUPAC2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
SMILESI.N/C(=N\C1CC(c2ccc(F)c(Cl)c2)C1)Nc1ccccn1
InChIInChI=1S/C16H16ClFN4.HI/c17-13-9-10(4-5-14(13)18)11-7-12(8-11)21-16(19)22-15-3-1-2-6-20-15;/h1-6,9,11-12H,7-8H2,(H3,19,20,21,22);1H
InChIKeyMWGMBUJAIHTLPC-UHFFFAOYSA-N
MW446.70 g/mol
LogP4.16
Rot. Bonds3

About 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide

2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide (PubChem CID 120679877) has the molecular formula C16H17ClFIN4 and a molecular weight of 446.70 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
PubChem CID120679877
Molecular FormulaC16H17ClFIN4
Molecular Weight446.70 g/mol
Exact Mass446.02
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
SMILESI.N/C(=N\C1CC(c2ccc(F)c(Cl)c2)C1)Nc1ccccn1
InChIInChI=1S/C16H16ClFN4.HI/c17-13-9-10(4-5-14(13)18)11-7-12(8-11)21-16(19)22-15-3-1-2-6-20-15;/h1-6,9,11-12H,7-8H2,(H3,19,20,21,22);1H
InChIKeyMWGMBUJAIHTLPC-UHFFFAOYSA-N
XLogP4.16
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.70
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dichlorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine
CID 120679860
2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120762834
2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120679887
2-(3,3-difluorocyclobutyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 120514493
2-(3-methyl-3-phenylcyclobutyl)-1-pyridin-2-ylguanidine
CID 119147015
N-(3-chloro-4-fluorophenyl)pyridin-2-amine
CID 28829534
N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 62537645
2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine
CID 122082078
2-chloro-1-fluoro-4-(3-propan-2-ylcyclobutyl)benzene
CID 142422134
2-(2-methyl-2-propan-2-ylcyclopropyl)-1-pyridin-2-ylguanidine
CID 122098863
(1S,3S)-3-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-1-ol
CID 131864185
2-[(4,4-difluorocyclohexyl)methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120762620

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide (CID 120679877) is 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide is I.N/C(=N\C1CC(c2ccc(F)c(Cl)c2)C1)Nc1ccccn1.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide?
The InChIKey is MWGMBUJAIHTLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4.HI/c17-13-9-10(4-5-14(13)18)11-7-12(8-11)21-16(19)22-15-3-1-2-6-20-15;/h1-6,9,11-12H,7-8H2,(H3,19,20,21,22);1H.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide?
2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide has a molecular weight of 446.70 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide is sourced from PubChem (CID 120679877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).