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

C9H17F3IN3O — CID 110914985

IUPAC1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCOCC(F)(F)F)NC1CC1
InChIInChI=1S/C9H16F3N3O.HI/c10-9(11,12)6-16-5-1-4-14-8(13)15-7-2-3-7;/h7H,1-6H2,(H3,13,14,15);1H
InChIKeyIRRDASIWNZMSBH-UHFFFAOYSA-N
MW367.15 g/mol
LogP1.64
Rot. Bonds6

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

1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 110914985) has the molecular formula C9H17F3IN3O and a molecular weight of 367.15 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID110914985
Molecular FormulaC9H17F3IN3O
Molecular Weight367.15 g/mol
Exact Mass367.04
IUPAC Name1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCOCC(F)(F)F)NC1CC1
InChIInChI=1S/C9H16F3N3O.HI/c10-9(11,12)6-16-5-1-4-14-8(13)15-7-2-3-7;/h7H,1-6H2,(H3,13,14,15);1H
InChIKeyIRRDASIWNZMSBH-UHFFFAOYSA-N
XLogP1.64
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 51.64
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-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 110914985) is 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is I.N/C(=N\CCCOCC(F)(F)F)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is IRRDASIWNZMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O.HI/c10-9(11,12)6-16-5-1-4-14-8(13)15-7-2-3-7;/h7H,1-6H2,(H3,13,14,15);1H.
What are the key properties of 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 367.15 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110914985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).