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

C9H18F3N3 — CID 79822710

IUPAC2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCC(F)(F)F
InChIInChI=1S/C9H18F3N3/c1-7(2)6-15-8(13)14-5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14,15)
InChIKeyZSFJIOZKSURZRY-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.89
Rot. Bonds5

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

2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine (PubChem CID 79822710) has the molecular formula C9H18F3N3 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine
PubChem CID79822710
Molecular FormulaC9H18F3N3
Molecular Weight225.26 g/mol
Exact Mass225.15
IUPAC Name2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCC(F)(F)F
InChIInChI=1S/C9H18F3N3/c1-7(2)6-15-8(13)14-5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14,15)
InChIKeyZSFJIOZKSURZRY-UHFFFAOYSA-N
XLogP1.89
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine (CID 79822710) is 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine is CC(C)C/N=C(\N)NCCCC(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine?
The InChIKey is ZSFJIOZKSURZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3/c1-7(2)6-15-8(13)14-5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine?
2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine has a molecular weight of 225.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)guanidine is sourced from PubChem (CID 79822710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).