1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C11H19F3IN5O — CID 119118319

IUPAC1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCN(C)/C(N)=N/CCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C11H18F3N5O.HI/c1-18(2)9(15)17-5-4-10(20,11(12,13)14)8-16-6-7-19(8)3;/h6-7,20H,4-5H2,1-3H3,(H2,15,17);1H
InChIKeyMPLHGILBUOIEHA-UHFFFAOYSA-N
MW421.21 g/mol
LogP1.05
Rot. Bonds4

About 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 119118319) has the molecular formula C11H19F3IN5O and a molecular weight of 421.21 g/mol. Its IUPAC name is 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID119118319
Molecular FormulaC11H19F3IN5O
Molecular Weight421.21 g/mol
Exact Mass421.06
IUPAC Name1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCN(C)/C(N)=N/CCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C11H18F3N5O.HI/c1-18(2)9(15)17-5-4-10(20,11(12,13)14)8-16-6-7-19(8)3;/h6-7,20H,4-5H2,1-3H3,(H2,15,17);1H
InChIKeyMPLHGILBUOIEHA-UHFFFAOYSA-N
XLogP1.05
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 119118319) is 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CN(C)/C(N)=N/CCC(O)(c1nccn1C)C(F)(F)F.I.
What is the InChIKey of 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is MPLHGILBUOIEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O.HI/c1-18(2)9(15)17-5-4-10(20,11(12,13)14)8-16-6-7-19(8)3;/h6-7,20H,4-5H2,1-3H3,(H2,15,17);1H.
What are the key properties of 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 421.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 119118319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).