1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C12H22F3N3 — CID 111546547

IUPAC1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C12H22F3N3/c1-2-16-11(17-9-8-12(13,14)15)18-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyGSAUEBNDLUVVNE-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.83
Rot. Bonds4

About 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111546547) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111546547
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C12H22F3N3/c1-2-16-11(17-9-8-12(13,14)15)18-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyGSAUEBNDLUVVNE-UHFFFAOYSA-N
XLogP2.83
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 111546547) is 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is GSAUEBNDLUVVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-2-16-11(17-9-8-12(13,14)15)18-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 265.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111546547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).