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

C15H26F3N3 — CID 119140565

IUPAC1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
SMILESC/N=C(\NCC1CCC1)NCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3/c1-19-14(20-9-11-3-2-4-11)21-10-12-5-7-13(8-6-12)15(16,17)18/h11-13H,2-10H2,1H3,(H2,19,20,21)
InChIKeyNJNFBLFTDDIRLU-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.32
Rot. Bonds4

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

1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine (PubChem CID 119140565) has the molecular formula C15H26F3N3 and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
PubChem CID119140565
Molecular FormulaC15H26F3N3
Molecular Weight305.39 g/mol
Exact Mass305.21
IUPAC Name1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
SMILESC/N=C(\NCC1CCC1)NCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3/c1-19-14(20-9-11-3-2-4-11)21-10-12-5-7-13(8-6-12)15(16,17)18/h11-13H,2-10H2,1H3,(H2,19,20,21)
InChIKeyNJNFBLFTDDIRLU-UHFFFAOYSA-N
XLogP3.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.32
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

2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140570
2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140558
1-(cyclooctylmethyl)-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869131
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140560
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154458
1-(cyclopropylmethyl)-2-methyl-3-[(3-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111868697
1-(cyclopropylmethyl)-3-ethyl-2-methylguanidine
CID 131101788
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154457
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111868538
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
1-(cyclohexylmethyl)-3-cyclopropyl-2-methylguanidine
CID 95760513

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine (CID 119140565) is 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine is C/N=C(\NCC1CCC1)NCC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine?
The InChIKey is NJNFBLFTDDIRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3/c1-19-14(20-9-11-3-2-4-11)21-10-12-5-7-13(8-6-12)15(16,17)18/h11-13H,2-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine?
1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine has a molecular weight of 305.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 119140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).