1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine

C9H19F3N4 — CID 104888077

IUPAC1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine
SMILESCC(C)N/C(=N\CCCCC(F)(F)F)NN
InChIInChI=1S/C9H19F3N4/c1-7(2)15-8(16-13)14-6-4-3-5-9(10,11)12/h7H,3-6,13H2,1-2H3,(H2,14,15,16)
InChIKeyIEUDEKDNHJPJGO-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.54
Rot. Bonds5

About 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine

1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine (PubChem CID 104888077) has the molecular formula C9H19F3N4 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine.

Molecular Properties

Compound Name1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine
PubChem CID104888077
Molecular FormulaC9H19F3N4
Molecular Weight240.27 g/mol
Exact Mass240.16
IUPAC Name1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine
SMILESCC(C)N/C(=N\CCCCC(F)(F)F)NN
InChIInChI=1S/C9H19F3N4/c1-7(2)15-8(16-13)14-6-4-3-5-9(10,11)12/h7H,3-6,13H2,1-2H3,(H2,14,15,16)
InChIKeyIEUDEKDNHJPJGO-UHFFFAOYSA-N
XLogP1.54
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine?
The IUPAC name of 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine (CID 104888077) is 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine.
What is the SMILES notation for 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine?
The canonical SMILES for 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine is CC(C)N/C(=N\CCCCC(F)(F)F)NN.
What is the InChIKey of 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine?
The InChIKey is IEUDEKDNHJPJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4/c1-7(2)15-8(16-13)14-6-4-3-5-9(10,11)12/h7H,3-6,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine?
1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine has a molecular weight of 240.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-propan-2-yl-2-(5,5,5-trifluoropentyl)guanidine is sourced from PubChem (CID 104888077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).