1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C13H27F3N4 — CID 109472457

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)C(C)CC
InChIInChI=1S/C13H27F3N4/c1-5-11(3)20(4)10-9-19-12(17-6-2)18-8-7-13(14,15)16/h11H,5-10H2,1-4H3,(H2,17,18,19)
InChIKeyXIZFGWKCNQLSKW-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.22
Rot. Bonds8

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472457) has the molecular formula C13H27F3N4 and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472457
Molecular FormulaC13H27F3N4
Molecular Weight296.38 g/mol
Exact Mass296.22
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)C(C)CC
InChIInChI=1S/C13H27F3N4/c1-5-11(3)20(4)10-9-19-12(17-6-2)18-8-7-13(14,15)16/h11H,5-10H2,1-4H3,(H2,17,18,19)
InChIKeyXIZFGWKCNQLSKW-UHFFFAOYSA-N
XLogP2.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.22
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-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109472457) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN(C)C(C)CC.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XIZFGWKCNQLSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4/c1-5-11(3)20(4)10-9-19-12(17-6-2)18-8-7-13(14,15)16/h11H,5-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 296.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).