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

C12H25F3N4 — CID 109473985

IUPAC1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN(CCN/C(=N/C)NCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H25F3N4/c1-5-19(10(2)3)9-8-18-11(16-4)17-7-6-12(13,14)15/h10H,5-9H2,1-4H3,(H2,16,17,18)
InChIKeyHESAVDXBKJCXJL-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.83
Rot. Bonds7

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

1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473985) has the molecular formula C12H25F3N4 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473985
Molecular FormulaC12H25F3N4
Molecular Weight282.35 g/mol
Exact Mass282.20
IUPAC Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN(CCN/C(=N/C)NCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H25F3N4/c1-5-19(10(2)3)9-8-18-11(16-4)17-7-6-12(13,14)15/h10H,5-9H2,1-4H3,(H2,16,17,18)
InChIKeyHESAVDXBKJCXJL-UHFFFAOYSA-N
XLogP1.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.83
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-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473985) is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCN(CCN/C(=N/C)NCCC(F)(F)F)C(C)C.
What is the InChIKey of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is HESAVDXBKJCXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4/c1-5-19(10(2)3)9-8-18-11(16-4)17-7-6-12(13,14)15/h10H,5-9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 282.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).