1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H24F3N3 — CID 111992559

IUPAC1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCC1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3/c1-3-10-4-6-11(7-5-10)19-12(17-2)18-9-8-13(14,15)16/h10-11H,3-9H2,1-2H3,(H2,17,18,19)
InChIKeyAAXRQNWVKAHPCV-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.07
Rot. Bonds4

About 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111992559) has the molecular formula C13H24F3N3 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111992559
Molecular FormulaC13H24F3N3
Molecular Weight279.35 g/mol
Exact Mass279.19
IUPAC Name1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCC1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3/c1-3-10-4-6-11(7-5-10)19-12(17-2)18-9-8-13(14,15)16/h10-11H,3-9H2,1-2H3,(H2,17,18,19)
InChIKeyAAXRQNWVKAHPCV-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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Related Compounds

N-(1-cyclohexyl-2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazol-2-amine
CID 54121121
4-(4,4-Difluorocyclohexyl)-2-(4,4-difluorocyclohexyl)imino-1,3-dihydro-1,3,5-triazin-4-amine
CID 160070974
1,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 86778670
1,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 86778671
1,2-dimethyl-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 99814828
1,2-dimethyl-3-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 99814830
1-[2-Cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471106
1-[2-Cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471107
1-(Cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471695
2-Methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471700
2-Methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471701
1-Ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472246

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111992559) is 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCC1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is AAXRQNWVKAHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3/c1-3-10-4-6-11(7-5-10)19-12(17-2)18-9-8-13(14,15)16/h10-11H,3-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(4-ethylcyclohexyl)-2-methyl-3-(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-(4-ethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111992559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).