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

C12H22F3N3O — CID 110990195

IUPAC1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NC1CCCC1
InChIInChI=1S/C12H22F3N3O/c1-16-11(18-10-5-2-3-6-10)17-7-4-8-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyRUDRXWJLCQPETK-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.06
Rot. Bonds6

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

1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110990195) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110990195
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NC1CCCC1
InChIInChI=1S/C12H22F3N3O/c1-16-11(18-10-5-2-3-6-10)17-7-4-8-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyRUDRXWJLCQPETK-UHFFFAOYSA-N
XLogP2.06
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.06
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-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110990195) is 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is RUDRXWJLCQPETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-16-11(18-10-5-2-3-6-10)17-7-4-8-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 281.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110990195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).