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

C13H24F3N3 — CID 111992607

IUPAC1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCCC(C)C1
InChIInChI=1S/C13H24F3N3/c1-3-17-12(18-8-7-13(14,15)16)19-11-6-4-5-10(2)9-11/h10-11H,3-9H2,1-2H3,(H2,17,18,19)
InChIKeyAQSZMZHCHFWLPB-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.07
Rot. Bonds4

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

1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111992607) has the molecular formula C13H24F3N3 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111992607
Molecular FormulaC13H24F3N3
Molecular Weight279.35 g/mol
Exact Mass279.19
IUPAC Name1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCCC(C)C1
InChIInChI=1S/C13H24F3N3/c1-3-17-12(18-8-7-13(14,15)16)19-11-6-4-5-10(2)9-11/h10-11H,3-9H2,1-2H3,(H2,17,18,19)
InChIKeyAQSZMZHCHFWLPB-UHFFFAOYSA-N
XLogP3.07
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.07
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-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine (CID 111992607) is 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NC1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is AQSZMZHCHFWLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3/c1-3-17-12(18-8-7-13(14,15)16)19-11-6-4-5-10(2)9-11/h10-11H,3-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 279.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111992607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).