1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C12H24F3N3O — CID 110964777

IUPAC1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C12H24F3N3O/c1-5-16-10(18-11(2,3)4)17-7-6-8-19-9-12(13,14)15/h5-9H2,1-4H3,(H2,16,17,18)
InChIKeyQWBRSKFHCPWTLD-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.31
Rot. Bonds6

About 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110964777) has the molecular formula C12H24F3N3O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110964777
Molecular FormulaC12H24F3N3O
Molecular Weight283.34 g/mol
Exact Mass283.19
IUPAC Name1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C12H24F3N3O/c1-5-16-10(18-11(2,3)4)17-7-6-8-19-9-12(13,14)15/h5-9H2,1-4H3,(H2,16,17,18)
InChIKeyQWBRSKFHCPWTLD-UHFFFAOYSA-N
XLogP2.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.31
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

1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
1-Tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363235
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
1-Tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
CID 103090735
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471115
1-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472272
1-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472273
2-Methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472555
1-Ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473208

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110964777) is 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is QWBRSKFHCPWTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O/c1-5-16-10(18-11(2,3)4)17-7-6-8-19-9-12(13,14)15/h5-9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 283.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110964777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).