2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C13H20ClFIN3 — CID 111812989

IUPAC2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCc1ccc(F)cc1Cl)N(C)C.I
InChIInChI=1S/C13H19ClFN3.HI/c1-17(2)13(18(3)4)16-8-7-10-5-6-11(15)9-12(10)14;/h5-6,9H,7-8H2,1-4H3;1H
InChIKeyIYNIVZNYSJUUHA-UHFFFAOYSA-N
MW399.68 g/mol
LogP3.12
Rot. Bonds3

About 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111812989) has the molecular formula C13H20ClFIN3 and a molecular weight of 399.68 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111812989
Molecular FormulaC13H20ClFIN3
Molecular Weight399.68 g/mol
Exact Mass399.04
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCc1ccc(F)cc1Cl)N(C)C.I
InChIInChI=1S/C13H19ClFN3.HI/c1-17(2)13(18(3)4)16-8-7-10-5-6-11(15)9-12(10)14;/h5-6,9H,7-8H2,1-4H3;1H
InChIKeyIYNIVZNYSJUUHA-UHFFFAOYSA-N
XLogP3.12
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 53.12
H-Bond Donors ≤ 50
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-[2-(2,4-dimethylphenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111075828
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
1-(2-azidoethyl)-2-chloro-4-fluorobenzene
CID 151122576
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111044992
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068
2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene
CID 70395698
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76928893
3-(2-chloro-4-fluorophenyl)propan-1-amine;hydrochloride
CID 75366828

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111812989) is 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCCc1ccc(F)cc1Cl)N(C)C.I.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is IYNIVZNYSJUUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3.HI/c1-17(2)13(18(3)4)16-8-7-10-5-6-11(15)9-12(10)14;/h5-6,9H,7-8H2,1-4H3;1H.
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 399.68 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111812989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).