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

C8H17F3N4 — CID 104888052

IUPAC1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine
SMILESCCC/N=C(\NN)NCCCC(F)(F)F
InChIInChI=1S/C8H17F3N4/c1-2-5-13-7(15-12)14-6-3-4-8(9,10)11/h2-6,12H2,1H3,(H2,13,14,15)
InChIKeyMDMLTISPNDJUIS-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.15
Rot. Bonds5

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

1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine (PubChem CID 104888052) has the molecular formula C8H17F3N4 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine.

Molecular Properties

Compound Name1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine
PubChem CID104888052
Molecular FormulaC8H17F3N4
Molecular Weight226.25 g/mol
Exact Mass226.14
IUPAC Name1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine
SMILESCCC/N=C(\NN)NCCCC(F)(F)F
InChIInChI=1S/C8H17F3N4/c1-2-5-13-7(15-12)14-6-3-4-8(9,10)11/h2-6,12H2,1H3,(H2,13,14,15)
InChIKeyMDMLTISPNDJUIS-UHFFFAOYSA-N
XLogP1.15
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.15
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'}

Analyze 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)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-Butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine
CID 54154963
1-Amino-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 104882192
1-Amino-3-(2,2-difluoroethyl)-2-methylguanidine
CID 104882385
1-Amino-2-methyl-3-(4,4,4-trifluorobutyl)guanidine
CID 104882410
1-Amino-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 104882412
1-Amino-3-butyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883040
1-Amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883042
1-Amino-3-cyclohexyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883043
1-Amino-3-propan-2-yl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883046
1-Amino-3-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883047
3-Amino-2-butyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884156
3-Amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884432

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine?
The IUPAC name of 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine (CID 104888052) is 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine.
What is the SMILES notation for 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine?
The canonical SMILES for 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine is CCC/N=C(\NN)NCCCC(F)(F)F.
What is the InChIKey of 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine?
The InChIKey is MDMLTISPNDJUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N4/c1-2-5-13-7(15-12)14-6-3-4-8(9,10)11/h2-6,12H2,1H3,(H2,13,14,15).
What are the key properties of 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine?
1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine has a molecular weight of 226.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-propyl-3-(4,4,4-trifluorobutyl)guanidine is sourced from PubChem (CID 104888052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).