2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine

C18H26F3N3O — CID 122081938

IUPAC2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1(O)CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O/c1-24(2)16(22-12-14-7-4-3-5-8-14)23-13-17(25)10-6-9-15(11-17)18(19,20)21/h3-5,7-8,15,25H,6,9-13H2,1-2H3,(H,22,23)
InChIKeyFOAKVRHPDNWIHE-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.18
Rot. Bonds4

About 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine

2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine (PubChem CID 122081938) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine
PubChem CID122081938
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Name2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1(O)CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O/c1-24(2)16(22-12-14-7-4-3-5-8-14)23-13-17(25)10-6-9-15(11-17)18(19,20)21/h3-5,7-8,15,25H,6,9-13H2,1-2H3,(H,22,23)
InChIKeyFOAKVRHPDNWIHE-UHFFFAOYSA-N
XLogP3.18
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.18
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 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine (CID 122081938) is 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCC1(O)CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine?
The InChIKey is FOAKVRHPDNWIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O/c1-24(2)16(22-12-14-7-4-3-5-8-14)23-13-17(25)10-6-9-15(11-17)18(19,20)21/h3-5,7-8,15,25H,6,9-13H2,1-2H3,(H,22,23).
What are the key properties of 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine?
2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine has a molecular weight of 357.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 122081938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).