2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine

C8H16F3N3 — CID 63227576

IUPAC2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-6(2)5-14-7(12)13-4-3-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14)
InChIKeyKAURCSLTURSLII-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine

2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine (PubChem CID 63227576) has the molecular formula C8H16F3N3 and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine
PubChem CID63227576
Molecular FormulaC8H16F3N3
Molecular Weight211.23 g/mol
Exact Mass211.13
IUPAC Name2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-6(2)5-14-7(12)13-4-3-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14)
InChIKeyKAURCSLTURSLII-UHFFFAOYSA-N
XLogP1.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine (CID 63227576) is 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine is CC(C)C/N=C(\N)NCCC(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is KAURCSLTURSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3/c1-6(2)5-14-7(12)13-4-3-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14).
What are the key properties of 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine?
2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 211.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 63227576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).