2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C15H31F3N4 — CID 111204054

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(/NCCCN(C)CC(F)(F)F)NC(C)CCC(C)C
InChIInChI=1S/C15H31F3N4/c1-12(2)7-8-13(3)21-14(19-4)20-9-6-10-22(5)11-15(16,17)18/h12-13H,6-11H2,1-5H3,(H2,19,20,21)
InChIKeyDHVYUDQWYGBGEZ-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.86
Rot. Bonds9

About 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111204054) has the molecular formula C15H31F3N4 and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111204054
Molecular FormulaC15H31F3N4
Molecular Weight324.44 g/mol
Exact Mass324.25
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(/NCCCN(C)CC(F)(F)F)NC(C)CCC(C)C
InChIInChI=1S/C15H31F3N4/c1-12(2)7-8-13(3)21-14(19-4)20-9-6-10-22(5)11-15(16,17)18/h12-13H,6-11H2,1-5H3,(H2,19,20,21)
InChIKeyDHVYUDQWYGBGEZ-UHFFFAOYSA-N
XLogP2.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-[(2R)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525235
1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525237
1-[(2R)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525239
1-[(2S)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525241
1-Propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 55063671
1-Cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62364738
4-Tert-butyl-6-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 101338774
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376058
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376059
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111204054) is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is C/N=C(/NCCCN(C)CC(F)(F)F)NC(C)CCC(C)C.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is DHVYUDQWYGBGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F3N4/c1-12(2)7-8-13(3)21-14(19-4)20-9-6-10-22(5)11-15(16,17)18/h12-13H,6-11H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 324.44 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111204054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).