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

C9H19F3N4O — CID 104886392

IUPAC1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCCCC/N=C(\NN)NCCOCC(F)(F)F
InChIInChI=1S/C9H19F3N4O/c1-2-3-4-14-8(16-13)15-5-6-17-7-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16)
InChIKeyKWMSMAYSJTVZER-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.77
Rot. Bonds7

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

1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 104886392) has the molecular formula C9H19F3N4O and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID104886392
Molecular FormulaC9H19F3N4O
Molecular Weight256.27 g/mol
Exact Mass256.15
IUPAC Name1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCCCC/N=C(\NN)NCCOCC(F)(F)F
InChIInChI=1S/C9H19F3N4O/c1-2-3-4-14-8(16-13)15-5-6-17-7-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16)
InChIKeyKWMSMAYSJTVZER-UHFFFAOYSA-N
XLogP0.77
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-(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
1-Amino-2-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886395
1-Amino-2-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886397

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 104886392) is 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is CCCC/N=C(\NN)NCCOCC(F)(F)F.
What is the InChIKey of 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is KWMSMAYSJTVZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4O/c1-2-3-4-14-8(16-13)15-5-6-17-7-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 256.27 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 104886392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).