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

C11H22F3N3O — CID 110943600

IUPAC1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCC(C)N/C(=N\C)NCCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-4-9(2)17-10(15-3)16-6-5-7-18-8-11(12,13)14/h9H,4-8H2,1-3H3,(H2,15,16,17)
InChIKeyLNHXHNSYUGSDMH-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.92
Rot. Bonds7

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

1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110943600) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110943600
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCC(C)N/C(=N\C)NCCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-4-9(2)17-10(15-3)16-6-5-7-18-8-11(12,13)14/h9H,4-8H2,1-3H3,(H2,15,16,17)
InChIKeyLNHXHNSYUGSDMH-UHFFFAOYSA-N
XLogP1.92
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.92
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-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110943600) is 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCC(C)N/C(=N\C)NCCCOCC(F)(F)F.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is LNHXHNSYUGSDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-4-9(2)17-10(15-3)16-6-5-7-18-8-11(12,13)14/h9H,4-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 269.31 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110943600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).