1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine

C11H15F3N4O — CID 116511165

IUPAC1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine
SMILESCOCCC/N=C(\NN)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H15F3N4O/c1-19-4-2-3-16-11(18-15)17-7-5-8(12)10(14)9(13)6-7/h5-6H,2-4,15H2,1H3,(H2,16,17,18)
InChIKeyJPGKLGGAGYXODD-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.37
Rot. Bonds5

About 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine

1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine (PubChem CID 116511165) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine
PubChem CID116511165
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine
SMILESCOCCC/N=C(\NN)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H15F3N4O/c1-19-4-2-3-16-11(18-15)17-7-5-8(12)10(14)9(13)6-7/h5-6H,2-4,15H2,1H3,(H2,16,17,18)
InChIKeyJPGKLGGAGYXODD-UHFFFAOYSA-N
XLogP1.37
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-fluoro-4-methoxyphenyl)-2-(3-methoxypropyl)guanidine
CID 116513187
1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
CID 116513750
1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine
CID 107581236
1-amino-2-(3-methoxypropyl)-3-pyrimidin-5-ylguanidine
CID 107590564
1-amino-3-(2,5-dichlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116511445
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116512516
1-amino-3-(3-bromo-4-chlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116515767
1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292
1-amino-3-(5-chloro-2-fluorophenyl)-2-(2-methoxyethyl)guanidine
CID 116513201
1-amino-3-(3-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 114262957
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
CID 116513185
1-amino-3-(4-chloro-2-fluorophenyl)-2-(2-methoxyethyl)guanidine
CID 116514806

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine?
The IUPAC name of 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine (CID 116511165) is 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine.
What is the SMILES notation for 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine?
The canonical SMILES for 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine is COCCC/N=C(\NN)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine?
The InChIKey is JPGKLGGAGYXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c1-19-4-2-3-16-11(18-15)17-7-5-8(12)10(14)9(13)6-7/h5-6H,2-4,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine?
1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine has a molecular weight of 276.26 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine is sourced from PubChem (CID 116511165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).