1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C14H29F3IN3O — CID 111057677

IUPAC1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C14H28F3N3O.HI/c1-2-3-4-5-6-7-9-19-13(18)20-10-8-11-21-12-14(15,16)17;/h2-12H2,1H3,(H3,18,19,20);1H
InChIKeyAWVNZHYZRDGFCR-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.84
Rot. Bonds12

About 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111057677) has the molecular formula C14H29F3IN3O and a molecular weight of 439.30 g/mol. Its IUPAC name is 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111057677
Molecular FormulaC14H29F3IN3O
Molecular Weight439.30 g/mol
Exact Mass439.13
IUPAC Name1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C14H28F3N3O.HI/c1-2-3-4-5-6-7-9-19-13(18)20-10-8-11-21-12-14(15,16)17;/h2-12H2,1H3,(H3,18,19,20);1H
InChIKeyAWVNZHYZRDGFCR-UHFFFAOYSA-N
XLogP3.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.84
H-Bond Donors ≤ 52
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

2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111160875
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111057677) is 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCCCCCCCN/C(N)=N/CCCOCC(F)(F)F.I.
What is the InChIKey of 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is AWVNZHYZRDGFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O.HI/c1-2-3-4-5-6-7-9-19-13(18)20-10-8-11-21-12-14(15,16)17;/h2-12H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111057677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).