2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C13H26F3N3O — CID 111778505

IUPAC2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOCCC/N=C(\NCC)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3O/c1-3-5-10-20-11-6-8-18-12(17-4-2)19-9-7-13(14,15)16/h3-11H2,1-2H3,(H2,17,18,19)
InChIKeyIMEWTPVOJLRSDP-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.70
Rot. Bonds10

About 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778505) has the molecular formula C13H26F3N3O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778505
Molecular FormulaC13H26F3N3O
Molecular Weight297.36 g/mol
Exact Mass297.20
IUPAC Name2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOCCC/N=C(\NCC)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3O/c1-3-5-10-20-11-6-8-18-12(17-4-2)19-9-7-13(14,15)16/h3-11H2,1-2H3,(H2,17,18,19)
InChIKeyIMEWTPVOJLRSDP-UHFFFAOYSA-N
XLogP2.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778505) is 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCCCOCCC/N=C(\NCC)NCCC(F)(F)F.
What is the InChIKey of 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is IMEWTPVOJLRSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O/c1-3-5-10-20-11-6-8-18-12(17-4-2)19-9-7-13(14,15)16/h3-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 297.36 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).