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

C11H20F6N4 — CID 109472693

IUPAC1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)CC(F)(F)F
InChIInChI=1S/C11H20F6N4/c1-3-18-9(19-5-4-10(12,13)14)20-6-7-21(2)8-11(15,16)17/h3-8H2,1-2H3,(H2,18,19,20)
InChIKeyVOTCWAHMRMLOET-UHFFFAOYSA-N
MW322.30 g/mol
LogP1.99
Rot. Bonds7

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

1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472693) has the molecular formula C11H20F6N4 and a molecular weight of 322.30 g/mol. Its IUPAC name is 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472693
Molecular FormulaC11H20F6N4
Molecular Weight322.30 g/mol
Exact Mass322.16
IUPAC Name1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)CC(F)(F)F
InChIInChI=1S/C11H20F6N4/c1-3-18-9(19-5-4-10(12,13)14)20-6-7-21(2)8-11(15,16)17/h3-8H2,1-2H3,(H2,18,19,20)
InChIKeyVOTCWAHMRMLOET-UHFFFAOYSA-N
XLogP1.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.99
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-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109472693) is 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VOTCWAHMRMLOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F6N4/c1-3-18-9(19-5-4-10(12,13)14)20-6-7-21(2)8-11(15,16)17/h3-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 322.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).