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

C12H22F3N3O — CID 111057666

IUPAC1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESN/C(=N\CCCOCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C12H22F3N3O/c13-12(14,15)9-19-8-4-7-17-11(16)18-10-5-2-1-3-6-10/h10H,1-9H2,(H3,16,17,18)
InChIKeyVYJSAHAKDCIYAL-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.19
Rot. Bonds6

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

1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057666) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057666
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESN/C(=N\CCCOCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C12H22F3N3O/c13-12(14,15)9-19-8-4-7-17-11(16)18-10-5-2-1-3-6-10/h10H,1-9H2,(H3,16,17,18)
InChIKeyVYJSAHAKDCIYAL-UHFFFAOYSA-N
XLogP2.19
TPSA59.64 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 ≤ 52.19
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-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057666) is 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is N/C(=N\CCCOCC(F)(F)F)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is VYJSAHAKDCIYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c13-12(14,15)9-19-8-4-7-17-11(16)18-10-5-2-1-3-6-10/h10H,1-9H2,(H3,16,17,18).
What are the key properties of 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 281.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).