1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine

C17H25F4N3O2 — CID 111890195

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
SMILESC/N=C(\NCCCCOCCOC)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H25F4N3O2/c1-22-16(23-7-3-4-8-26-10-9-25-2)24-12-13-5-6-14(18)11-15(13)17(19,20)21/h5-6,11H,3-4,7-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyRSBSKBFBZCTBKZ-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.95
Rot. Bonds10

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine (PubChem CID 111890195) has the molecular formula C17H25F4N3O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
PubChem CID111890195
Molecular FormulaC17H25F4N3O2
Molecular Weight379.40 g/mol
Exact Mass379.19
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
SMILESC/N=C(\NCCCCOCCOC)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H25F4N3O2/c1-22-16(23-7-3-4-8-26-10-9-25-2)24-12-13-5-6-14(18)11-15(13)17(19,20)21/h5-6,11H,3-4,7-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyRSBSKBFBZCTBKZ-UHFFFAOYSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761
1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889979
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642286
1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889247
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111889546
N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111889822

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine (CID 111890195) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine is C/N=C(\NCCCCOCCOC)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
The InChIKey is RSBSKBFBZCTBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F4N3O2/c1-22-16(23-7-3-4-8-26-10-9-25-2)24-12-13-5-6-14(18)11-15(13)17(19,20)21/h5-6,11H,3-4,7-10,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine has a molecular weight of 379.40 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine is sourced from PubChem (CID 111890195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).