2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H21F3IN3O3S — CID 109472100

IUPAC2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C14H20F3N3O3S.HI/c1-18-13(19-8-7-14(15,16)17)20-9-10-23-11-3-5-12(6-4-11)24(2,21)22;/h3-6H,7-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyYLZIZQPOHIAMAN-UHFFFAOYSA-N
MW495.31 g/mol
LogP2.20
Rot. Bonds7

About 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472100) has the molecular formula C14H21F3IN3O3S and a molecular weight of 495.31 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472100
Molecular FormulaC14H21F3IN3O3S
Molecular Weight495.31 g/mol
Exact Mass495.03
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C14H20F3N3O3S.HI/c1-18-13(19-8-7-14(15,16)17)20-9-10-23-11-3-5-12(6-4-11)24(2,21)22;/h3-6H,7-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyYLZIZQPOHIAMAN-UHFFFAOYSA-N
XLogP2.20
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472100) is 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is YLZIZQPOHIAMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3S.HI/c1-18-13(19-8-7-14(15,16)17)20-9-10-23-11-3-5-12(6-4-11)24(2,21)22;/h3-6H,7-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 495.31 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).