1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H26F3IN4 — CID 109474510

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN(C(C)C)C1CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-10(2)20(11-4-5-11)9-8-19-12(17-3)18-7-6-13(14,15)16;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyYXJYJWPDXAUOHR-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.59
Rot. Bonds7

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474510) has the molecular formula C13H26F3IN4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474510
Molecular FormulaC13H26F3IN4
Molecular Weight422.28 g/mol
Exact Mass422.12
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN(C(C)C)C1CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-10(2)20(11-4-5-11)9-8-19-12(17-3)18-7-6-13(14,15)16;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyYXJYJWPDXAUOHR-UHFFFAOYSA-N
XLogP2.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474510) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCN(C(C)C)C1CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is YXJYJWPDXAUOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4.HI/c1-10(2)20(11-4-5-11)9-8-19-12(17-3)18-7-6-13(14,15)16;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 422.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).