2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide

C16H26F2IN3O — CID 111823786

IUPAC2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(C)(O)c1ccc(F)cc1F.I
InChIInChI=1S/C16H25F2N3O.HI/c1-3-4-5-6-9-20-15(19)21-11-16(2,22)13-8-7-12(17)10-14(13)18;/h7-8,10,22H,3-6,9,11H2,1-2H3,(H3,19,20,21);1H
InChIKeyYIBHTYBZIZXQCO-UHFFFAOYSA-N
MW441.30 g/mol
LogP3.27
Rot. Bonds8

About 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide

2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide (PubChem CID 111823786) has the molecular formula C16H26F2IN3O and a molecular weight of 441.30 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
PubChem CID111823786
Molecular FormulaC16H26F2IN3O
Molecular Weight441.30 g/mol
Exact Mass441.11
IUPAC Name2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(C)(O)c1ccc(F)cc1F.I
InChIInChI=1S/C16H25F2N3O.HI/c1-3-4-5-6-9-20-15(19)21-11-16(2,22)13-8-7-12(17)10-14(13)18;/h7-8,10,22H,3-6,9,11H2,1-2H3,(H3,19,20,21);1H
InChIKeyYIBHTYBZIZXQCO-UHFFFAOYSA-N
XLogP3.27
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine
CID 111823785
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 110061981
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101336
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine
CID 111819960
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101337
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111823708
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111823743
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111823694
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide (CID 111823786) is 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/CC(C)(O)c1ccc(F)cc1F.I.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The InChIKey is YIBHTYBZIZXQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O.HI/c1-3-4-5-6-9-20-15(19)21-11-16(2,22)13-8-7-12(17)10-14(13)18;/h7-8,10,22H,3-6,9,11H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide has a molecular weight of 441.30 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 111823786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).