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

C8H16F3N3 — CID 79822796

IUPAC2-propyl-1-(4,4,4-trifluorobutyl)guanidine
SMILESCCC/N=C(\N)NCCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-2-5-13-7(12)14-6-3-4-8(9,10)11/h2-6H2,1H3,(H3,12,13,14)
InChIKeyPKZFCEYMLVYGFO-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.64
Rot. Bonds5

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

2-propyl-1-(4,4,4-trifluorobutyl)guanidine (PubChem CID 79822796) has the molecular formula C8H16F3N3 and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-propyl-1-(4,4,4-trifluorobutyl)guanidine.

Molecular Properties

Compound Name2-propyl-1-(4,4,4-trifluorobutyl)guanidine
PubChem CID79822796
Molecular FormulaC8H16F3N3
Molecular Weight211.23 g/mol
Exact Mass211.13
IUPAC Name2-propyl-1-(4,4,4-trifluorobutyl)guanidine
SMILESCCC/N=C(\N)NCCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-2-5-13-7(12)14-6-3-4-8(9,10)11/h2-6H2,1H3,(H3,12,13,14)
InChIKeyPKZFCEYMLVYGFO-UHFFFAOYSA-N
XLogP1.64
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-propyl-1-(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

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(4,4,4-trifluorobutyl)guanidine?
The IUPAC name of 2-propyl-1-(4,4,4-trifluorobutyl)guanidine (CID 79822796) is 2-propyl-1-(4,4,4-trifluorobutyl)guanidine.
What is the SMILES notation for 2-propyl-1-(4,4,4-trifluorobutyl)guanidine?
The canonical SMILES for 2-propyl-1-(4,4,4-trifluorobutyl)guanidine is CCC/N=C(\N)NCCCC(F)(F)F.
What is the InChIKey of 2-propyl-1-(4,4,4-trifluorobutyl)guanidine?
The InChIKey is PKZFCEYMLVYGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3/c1-2-5-13-7(12)14-6-3-4-8(9,10)11/h2-6H2,1H3,(H3,12,13,14).
What are the key properties of 2-propyl-1-(4,4,4-trifluorobutyl)guanidine?
2-propyl-1-(4,4,4-trifluorobutyl)guanidine has a molecular weight of 211.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(4,4,4-trifluorobutyl)guanidine is sourced from PubChem (CID 79822796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).