1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine

C9H19F3N4 — CID 104888049

IUPAC1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine
SMILESCCCCN/C(=N\CCCC(F)(F)F)NN
InChIInChI=1S/C9H19F3N4/c1-2-3-6-14-8(16-13)15-7-4-5-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16)
InChIKeyKQGSIXFOTAFMDB-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.54
Rot. Bonds6

About 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine

1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine (PubChem CID 104888049) has the molecular formula C9H19F3N4 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine.

Molecular Properties

Compound Name1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine
PubChem CID104888049
Molecular FormulaC9H19F3N4
Molecular Weight240.27 g/mol
Exact Mass240.16
IUPAC Name1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine
SMILESCCCCN/C(=N\CCCC(F)(F)F)NN
InChIInChI=1S/C9H19F3N4/c1-2-3-6-14-8(16-13)15-7-4-5-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16)
InChIKeyKQGSIXFOTAFMDB-UHFFFAOYSA-N
XLogP1.54
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-3-ethyl-2-(4,4,4-trifluorobutyl)guanidine
CID 104888051
1-amino-2,3-dibutylguanidine
CID 116511844
1-amino-2-butyl-3-(3,3-dimethylbutyl)guanidine
CID 104888851
1-amino-3-butyl-2-(4-methylsulfanylbutyl)guanidine
CID 104888513
1-amino-3-hexyl-2-propylguanidine
CID 104886641
1-amino-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 104885802
1-amino-3-butyl-2-(7-methyloctyl)guanidine
CID 114004522
1-amino-3-butyl-2-(2-methylpropyl)guanidine
CID 104882833
1-amino-3-(2-fluoroethyl)-2-propylguanidine
CID 130505160
1-amino-2-butyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 104882550
1-amino-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 104882192
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine?
The IUPAC name of 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine (CID 104888049) is 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine.
What is the SMILES notation for 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine?
The canonical SMILES for 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine is CCCCN/C(=N\CCCC(F)(F)F)NN.
What is the InChIKey of 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine?
The InChIKey is KQGSIXFOTAFMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4/c1-2-3-6-14-8(16-13)15-7-4-5-9(10,11)12/h2-7,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine?
1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine has a molecular weight of 240.27 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-2-(4,4,4-trifluorobutyl)guanidine is sourced from PubChem (CID 104888049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).