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

C12H25F3N4 — CID 109474423

IUPAC1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(CC)CC
InChIInChI=1S/C12H25F3N4/c1-4-16-11(17-8-7-12(13,14)15)18-9-10-19(5-2)6-3/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyFVPROYUWNHIMSJ-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.84
Rot. Bonds8

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

1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474423) has the molecular formula C12H25F3N4 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474423
Molecular FormulaC12H25F3N4
Molecular Weight282.35 g/mol
Exact Mass282.20
IUPAC Name1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(CC)CC
InChIInChI=1S/C12H25F3N4/c1-4-16-11(17-8-7-12(13,14)15)18-9-10-19(5-2)6-3/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyFVPROYUWNHIMSJ-UHFFFAOYSA-N
XLogP1.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109474423) is 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN(CC)CC.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FVPROYUWNHIMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4/c1-4-16-11(17-8-7-12(13,14)15)18-9-10-19(5-2)6-3/h4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 282.35 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).