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

C14H21F3IN3 — CID 111984484

IUPAC2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1C.I
InChIInChI=1S/C14H20F3N3.HI/c1-10-6-4-5-7-12(10)11(2)20-13(18-3)19-9-8-14(15,16)17;/h4-7,11H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyLQJWAZBEJNVLAS-UHFFFAOYSA-N
MW415.24 g/mol
LogP3.79
Rot. Bonds4

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

2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111984484) has the molecular formula C14H21F3IN3 and a molecular weight of 415.24 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111984484
Molecular FormulaC14H21F3IN3
Molecular Weight415.24 g/mol
Exact Mass415.07
IUPAC Name2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1C.I
InChIInChI=1S/C14H20F3N3.HI/c1-10-6-4-5-7-12(10)11(2)20-13(18-3)19-9-8-14(15,16)17;/h4-7,11H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyLQJWAZBEJNVLAS-UHFFFAOYSA-N
XLogP3.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Related Compounds

1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984491
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984418
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515774
2-methyl-1-(3-methylbutan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111983658
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
CID 109392300
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786
1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475000
1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473294
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111984484) is 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LQJWAZBEJNVLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3.HI/c1-10-6-4-5-7-12(10)11(2)20-13(18-3)19-9-8-14(15,16)17;/h4-7,11H,8-9H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 415.24 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111984484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).