1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C12H24F3N3O — CID 111990445

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(OC)C(C)(C)C
InChIInChI=1S/C12H24F3N3O/c1-11(2,3)9(19-5)8-18-10(16-4)17-7-6-12(13,14)15/h9H,6-8H2,1-5H3,(H2,16,17,18)
InChIKeyCWSVPOHECXQMBV-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.16
Rot. Bonds5

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111990445) has the molecular formula C12H24F3N3O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111990445
Molecular FormulaC12H24F3N3O
Molecular Weight283.34 g/mol
Exact Mass283.19
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(OC)C(C)(C)C
InChIInChI=1S/C12H24F3N3O/c1-11(2,3)9(19-5)8-18-10(16-4)17-7-6-12(13,14)15/h9H,6-8H2,1-5H3,(H2,16,17,18)
InChIKeyCWSVPOHECXQMBV-UHFFFAOYSA-N
XLogP2.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.16
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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Related Compounds

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
CID 111710335
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
CID 111834651
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709571
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111710401
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111710027

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111990445) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CWSVPOHECXQMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O/c1-11(2,3)9(19-5)8-18-10(16-4)17-7-6-12(13,14)15/h9H,6-8H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 283.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111990445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).