1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H24F3N3O — CID 109473769

IUPAC1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)(CC)CO)NCCC(F)(F)F
InChIInChI=1S/C12H24F3N3O/c1-4-11(3,9-19)8-18-10(16-5-2)17-7-6-12(13,14)15/h19H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyZCMROZJOKOBXMM-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.90
Rot. Bonds7

About 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473769) has the molecular formula C12H24F3N3O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473769
Molecular FormulaC12H24F3N3O
Molecular Weight283.34 g/mol
Exact Mass283.19
IUPAC Name1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)(CC)CO)NCCC(F)(F)F
InChIInChI=1S/C12H24F3N3O/c1-4-11(3,9-19)8-18-10(16-5-2)17-7-6-12(13,14)15/h19H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyZCMROZJOKOBXMM-UHFFFAOYSA-N
XLogP1.90
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

2-(2,2-Difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
CID 104858999
1-Ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472700
1-Ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472701
1-Ethyl-2-(3-hydroxy-2,2-dimethylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472758
1-Ethyl-2-(3-hydroxy-2,2-dimethylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109472759
1-Ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473765
1-Ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473768
1-Ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473776
1-Ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473777
1-Ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474586
1-Ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109474587
2-(2,2-Diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111715951

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109473769) is 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(C)(CC)CO)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ZCMROZJOKOBXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O/c1-4-11(3,9-19)8-18-10(16-5-2)17-7-6-12(13,14)15/h19H,4-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 283.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).