1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

C9H19F3N4O2 — CID 104886397

IUPAC1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCOCCC/N=C(\NN)NCCOCC(F)(F)F
InChIInChI=1S/C9H19F3N4O2/c1-17-5-2-3-14-8(16-13)15-4-6-18-7-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16)
InChIKeyGWGDNTTVWQWLAR-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.01
Rot. Bonds8

About 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 104886397) has the molecular formula C9H19F3N4O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID104886397
Molecular FormulaC9H19F3N4O2
Molecular Weight272.27 g/mol
Exact Mass272.15
IUPAC Name1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCOCCC/N=C(\NN)NCCOCC(F)(F)F
InChIInChI=1S/C9H19F3N4O2/c1-17-5-2-3-14-8(16-13)15-4-6-18-7-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16)
InChIKeyGWGDNTTVWQWLAR-UHFFFAOYSA-N
XLogP0.01
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104882249
1-Amino-3-(1-methoxypropan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883039
1-Amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883041
1-Amino-3-(3-methoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883044
1-Amino-3-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883049
1-Amino-3-(1-methoxypropan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 104885799
1-Amino-2-(3-ethoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 104885801
1-Amino-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 104885804
1-Amino-3-(2-methoxyethyl)-2-(3,3,3-trifluoropropyl)guanidine
CID 104885809
1-Amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886392
1-Amino-2-(3-ethoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886393
1-Amino-3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886394

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 104886397) is 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is COCCC/N=C(\NN)NCCOCC(F)(F)F.
What is the InChIKey of 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is GWGDNTTVWQWLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4O2/c1-17-5-2-3-14-8(16-13)15-4-6-18-7-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 272.27 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 104886397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).