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

C13H22F3N3 — CID 119153768

IUPAC1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
SMILESC/N=C(\NC1CCC1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3/c1-17-12(18-10-5-3-6-10)19-11-7-2-4-9(8-11)13(14,15)16/h9-11H,2-8H2,1H3,(H2,17,18,19)
InChIKeyXWFRRJVRKFHPRS-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.83
Rot. Bonds2

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

1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 119153768) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID119153768
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
SMILESC/N=C(\NC1CCC1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3/c1-17-12(18-10-5-3-6-10)19-11-7-2-4-9(8-11)13(14,15)16/h9-11H,2-8H2,1H3,(H2,17,18,19)
InChIKeyXWFRRJVRKFHPRS-UHFFFAOYSA-N
XLogP2.83
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
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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Related Compounds

1-cyclobutyl-3-cyclopropyl-2-methylguanidine
CID 130625734
N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]cyclobutanecarboxamide
CID 94606396
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-cyclobutyl-2-methylguanidine
CID 119154322
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
1,3-dicyclohexyl-2-methylguanidine;hydrochloride
CID 14771735
1-cyclobutyl-3-(3,5-dimethylcyclohexyl)-2-methylguanidine
CID 119154163
1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
CID 119154206
4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
CID 55517058
(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
2-amino-3,3-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 76887112
N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 146109434

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine (CID 119153768) is 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine is C/N=C(\NC1CCC1)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is XWFRRJVRKFHPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-17-12(18-10-5-3-6-10)19-11-7-2-4-9(8-11)13(14,15)16/h9-11H,2-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 277.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 119153768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).