1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C15H29F3N4 — CID 109471107

IUPAC1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C1CCCCC1)N(C)C
InChIInChI=1S/C15H29F3N4/c1-19-14(20-10-9-15(16,17)18)21-11-13(22(2)3)12-7-5-4-6-8-12/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyJSJFXAYAFHERAI-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471107) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471107
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C1CCCCC1)N(C)C
InChIInChI=1S/C15H29F3N4/c1-19-14(20-10-9-15(16,17)18)21-11-13(22(2)3)12-7-5-4-6-8-12/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyJSJFXAYAFHERAI-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471107) is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC(C1CCCCC1)N(C)C.
What is the InChIKey of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is JSJFXAYAFHERAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-19-14(20-10-9-15(16,17)18)21-11-13(22(2)3)12-7-5-4-6-8-12/h12-13H,4-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).