2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

C15H20ClFIN3 — CID 110031853

IUPAC2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CC1(c2ccc(F)cc2Cl)CC1)C1CC1.I
InChIInChI=1S/C15H19ClFN3.HI/c1-20(11-3-4-11)14(18)19-9-15(6-7-15)12-5-2-10(17)8-13(12)16;/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,18,19);1H
InChIKeyKJKMYDZEAKSTCA-UHFFFAOYSA-N
MW423.70 g/mol
LogP3.54
Rot. Bonds4

About 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (PubChem CID 110031853) has the molecular formula C15H20ClFIN3 and a molecular weight of 423.70 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
PubChem CID110031853
Molecular FormulaC15H20ClFIN3
Molecular Weight423.70 g/mol
Exact Mass423.04
IUPAC Name2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CC1(c2ccc(F)cc2Cl)CC1)C1CC1.I
InChIInChI=1S/C15H19ClFN3.HI/c1-20(11-3-4-11)14(18)19-9-15(6-7-15)12-5-2-10(17)8-13(12)16;/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,18,19);1H
InChIKeyKJKMYDZEAKSTCA-UHFFFAOYSA-N
XLogP3.54
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

2-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine
CID 110031832
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030573
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110030763
2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
CID 110029810
1-cyclopropyl-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-methylguanidine;hydroiodide
CID 110031168
1-cyclopropyl-1-methyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 110031366
2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine
CID 120973045
1-cyclopropyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 110030510
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
[1-(2-chloro-4-fluorophenyl)cyclobutyl]methanol
CID 131026964
1-cyclopropyl-1-methyl-2-[(1-methylcyclopentyl)methyl]guanidine
CID 110031175
1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 110030557

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (CID 110031853) is 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is CN(/C(N)=N/CC1(c2ccc(F)cc2Cl)CC1)C1CC1.I.
What is the InChIKey of 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The InChIKey is KJKMYDZEAKSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3.HI/c1-20(11-3-4-11)14(18)19-9-15(6-7-15)12-5-2-10(17)8-13(12)16;/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,18,19);1H.
What are the key properties of 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide has a molecular weight of 423.70 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110031853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).