2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C13H27F3N4 — CID 109472411

IUPAC2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCN(CC)CC)NCCC(F)(F)F
InChIInChI=1S/C13H27F3N4/c1-4-17-12(19-10-8-13(14,15)16)18-9-7-11-20(5-2)6-3/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyGIVULBJOLLVIOA-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.23
Rot. Bonds9

About 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472411) has the molecular formula C13H27F3N4 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472411
Molecular FormulaC13H27F3N4
Molecular Weight296.38 g/mol
Exact Mass296.22
IUPAC Name2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCN(CC)CC)NCCC(F)(F)F
InChIInChI=1S/C13H27F3N4/c1-4-17-12(19-10-8-13(14,15)16)18-9-7-11-20(5-2)6-3/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyGIVULBJOLLVIOA-UHFFFAOYSA-N
XLogP2.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472411) is 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCN(CC)CC)NCCC(F)(F)F.
What is the InChIKey of 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is GIVULBJOLLVIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4/c1-4-17-12(19-10-8-13(14,15)16)18-9-7-11-20(5-2)6-3/h4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 296.38 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).