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

C10H17F6N3O — CID 109471115

IUPAC2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C10H17F6N3O/c1-17-8(19-5-3-9(11,12)13)18-4-2-6-20-7-10(14,15)16/h2-7H2,1H3,(H2,17,18,19)
InChIKeyXJYLROQOXOZQHJ-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.07
Rot. Bonds7

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

2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471115) has the molecular formula C10H17F6N3O and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471115
Molecular FormulaC10H17F6N3O
Molecular Weight309.25 g/mol
Exact Mass309.13
IUPAC Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C10H17F6N3O/c1-17-8(19-5-3-9(11,12)13)18-4-2-6-20-7-10(14,15)16/h2-7H2,1H3,(H2,17,18,19)
InChIKeyXJYLROQOXOZQHJ-UHFFFAOYSA-N
XLogP2.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.07
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 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471115) is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCCOCC(F)(F)F)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XJYLROQOXOZQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6N3O/c1-17-8(19-5-3-9(11,12)13)18-4-2-6-20-7-10(14,15)16/h2-7H2,1H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 309.25 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).