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

C10H21F3IN3O — CID 75532857

IUPAC1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/c1-2-3-5-15-9(14)16-6-4-7-17-8-10(11,12)13;/h2-8H2,1H3,(H3,14,15,16);1H
InChIKeyHEQZLVFMVCKNRY-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.28
Rot. Bonds8

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

1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 75532857) has the molecular formula C10H21F3IN3O and a molecular weight of 383.20 g/mol. Its IUPAC name is 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID75532857
Molecular FormulaC10H21F3IN3O
Molecular Weight383.20 g/mol
Exact Mass383.07
IUPAC Name1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/c1-2-3-5-15-9(14)16-6-4-7-17-8-10(11,12)13;/h2-8H2,1H3,(H3,14,15,16);1H
InChIKeyHEQZLVFMVCKNRY-UHFFFAOYSA-N
XLogP2.28
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 75532857) is 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCCCN/C(N)=N/CCCOCC(F)(F)F.I.
What is the InChIKey of 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HEQZLVFMVCKNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O.HI/c1-2-3-5-15-9(14)16-6-4-7-17-8-10(11,12)13;/h2-8H2,1H3,(H3,14,15,16);1H.
What are the key properties of 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 383.20 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 75532857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).