1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C18H28F4N4 — CID 111625148

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C18H28F4N4/c1-17(2,14-7-5-8-15(19)11-14)12-25-16(23-3)24-9-6-10-26(4)13-18(20,21)22/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyPAXIFXAYTQKRBT-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.15
Rot. Bonds8

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111625148) has the molecular formula C18H28F4N4 and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111625148
Molecular FormulaC18H28F4N4
Molecular Weight376.44 g/mol
Exact Mass376.23
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C18H28F4N4/c1-17(2,14-7-5-8-15(19)11-14)12-25-16(23-3)24-9-6-10-26(4)13-18(20,21)22/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyPAXIFXAYTQKRBT-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.15
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-[(3-fluorophenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111877925
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625321
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111625225
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111624744
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111625602
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111625644
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472925
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111625148) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is PAXIFXAYTQKRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F4N4/c1-17(2,14-7-5-8-15(19)11-14)12-25-16(23-3)24-9-6-10-26(4)13-18(20,21)22/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 376.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111625148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).