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

C12H25F3N4 — CID 109471249

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

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

1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471249) has the molecular formula C12H25F3N4 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471249
Molecular FormulaC12H25F3N4
Molecular Weight282.35 g/mol
Exact Mass282.20
IUPAC Name1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN(CC)CCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C12H25F3N4/c1-4-19(5-2)10-6-8-17-11(16-3)18-9-7-12(13,14)15/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyCNXHUYBUXTWMFF-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': '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 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471249) is 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCN(CC)CCCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CNXHUYBUXTWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4/c1-4-19(5-2)10-6-8-17-11(16-3)18-9-7-12(13,14)15/h4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[3-(diethylamino)propyl]-2-methyl-3-(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-[3-(diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).