1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

C15H28F3N3 — CID 111991885

IUPAC1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N3/c1-4-11(5-2)10-20-14(19-3)21-13-8-6-12(7-9-13)15(16,17)18/h11-13H,4-10H2,1-3H3,(H2,19,20,21)
InChIKeySJHXVXKKYPFJMY-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.71
Rot. Bonds5

About 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 111991885) has the molecular formula C15H28F3N3 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID111991885
Molecular FormulaC15H28F3N3
Molecular Weight307.40 g/mol
Exact Mass307.22
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N3/c1-4-11(5-2)10-20-14(19-3)21-13-8-6-12(7-9-13)15(16,17)18/h11-13H,4-10H2,1-3H3,(H2,19,20,21)
InChIKeySJHXVXKKYPFJMY-UHFFFAOYSA-N
XLogP3.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.71
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-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (CID 111991885) is 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is CCC(CC)CN/C(=N\C)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is SJHXVXKKYPFJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3/c1-4-11(5-2)10-20-14(19-3)21-13-8-6-12(7-9-13)15(16,17)18/h11-13H,4-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 307.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 111991885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).