2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

C6H12F3N3O — CID 62406047

IUPAC2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESC/N=C(\N)NCCOCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c1-11-5(10)12-2-3-13-4-6(7,8)9/h2-4H2,1H3,(H3,10,11,12)
InChIKeyAMANBEXVFOZPLL-UHFFFAOYSA-N
MW199.18 g/mol
LogP0.10
Rot. Bonds4

About 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 62406047) has the molecular formula C6H12F3N3O and a molecular weight of 199.18 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID62406047
Molecular FormulaC6H12F3N3O
Molecular Weight199.18 g/mol
Exact Mass199.09
IUPAC Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESC/N=C(\N)NCCOCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c1-11-5(10)12-2-3-13-4-6(7,8)9/h2-4H2,1H3,(H3,10,11,12)
InChIKeyAMANBEXVFOZPLL-UHFFFAOYSA-N
XLogP0.10
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(N'-methylcarbamimidoyl)amino]ethyl carbamate
CID 83203999
(3Z)-3-amino-3-hydroxyimino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 55261278
1-[3-(2-hydroxyethoxy)propyl]-2-methylguanidine
CID 103975187
1-(3-butoxypropyl)-2-methylguanidine
CID 23103881
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
propan-2-yl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 116656095
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 62406047) is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is C/N=C(\N)NCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is AMANBEXVFOZPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O/c1-11-5(10)12-2-3-13-4-6(7,8)9/h2-4H2,1H3,(H3,10,11,12).
What are the key properties of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 199.18 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 62406047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).