1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H22F3IN4O — CID 109472120

IUPAC1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c(C)noc1C)NCCC(F)(F)F.I
InChIInChI=1S/C13H21F3N4O.HI/c1-9-11(10(2)21-20-9)5-4-7-18-12(17-3)19-8-6-13(14,15)16;/h4-8H2,1-3H3,(H2,17,18,19);1H
InChIKeyYPXITZUGNWZXLM-UHFFFAOYSA-N
MW434.24 g/mol
LogP2.96
Rot. Bonds6

About 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472120) has the molecular formula C13H22F3IN4O and a molecular weight of 434.24 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472120
Molecular FormulaC13H22F3IN4O
Molecular Weight434.24 g/mol
Exact Mass434.08
IUPAC Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c(C)noc1C)NCCC(F)(F)F.I
InChIInChI=1S/C13H21F3N4O.HI/c1-9-11(10(2)21-20-9)5-4-7-18-12(17-3)19-8-6-13(14,15)16;/h4-8H2,1-3H3,(H2,17,18,19);1H
InChIKeyYPXITZUGNWZXLM-UHFFFAOYSA-N
XLogP2.96
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472120) is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCc1c(C)noc1C)NCCC(F)(F)F.I.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is YPXITZUGNWZXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O.HI/c1-9-11(10(2)21-20-9)5-4-7-18-12(17-3)19-8-6-13(14,15)16;/h4-8H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 434.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).