2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine

C16H24F3N3 — CID 109472925

IUPAC2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)(C)c1cccc(C)c1
InChIInChI=1S/C16H24F3N3/c1-12-6-5-7-13(10-12)15(2,3)11-22-14(20-4)21-9-8-16(17,18)19/h5-7,10H,8-9,11H2,1-4H3,(H2,20,21,22)
InChIKeyXFWFBELJEXYDFB-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.39
Rot. Bonds5

About 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472925) has the molecular formula C16H24F3N3 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472925
Molecular FormulaC16H24F3N3
Molecular Weight315.38 g/mol
Exact Mass315.19
IUPAC Name2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)(C)c1cccc(C)c1
InChIInChI=1S/C16H24F3N3/c1-12-6-5-7-13(10-12)15(2,3)11-22-14(20-4)21-9-8-16(17,18)19/h5-7,10H,8-9,11H2,1-4H3,(H2,20,21,22)
InChIKeyXFWFBELJEXYDFB-UHFFFAOYSA-N
XLogP3.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.39
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'}

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Related Compounds

1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472332
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111088109
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613693
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111625148
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111624744
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
CID 115194297
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017763
N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide
CID 111385210
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472925) is 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC(C)(C)c1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XFWFBELJEXYDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3/c1-12-6-5-7-13(10-12)15(2,3)11-22-14(20-4)21-9-8-16(17,18)19/h5-7,10H,8-9,11H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 315.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).