1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

C12H24F3N3O2 — CID 102113033

IUPAC1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESCCOCCCN/C(=N\CC(O)C(F)(F)F)NC(C)C
InChIInChI=1S/C12H24F3N3O2/c1-4-20-7-5-6-16-11(18-9(2)3)17-8-10(19)12(13,14)15/h9-10,19H,4-8H2,1-3H3,(H2,16,17,18)
InChIKeyPFAVFKJMWCEYOX-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.28
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 102113033) has the molecular formula C12H24F3N3O2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID102113033
Molecular FormulaC12H24F3N3O2
Molecular Weight299.34 g/mol
Exact Mass299.18
IUPAC Name1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESCCOCCCN/C(=N\CC(O)C(F)(F)F)NC(C)C
InChIInChI=1S/C12H24F3N3O2/c1-4-20-7-5-6-16-11(18-9(2)3)17-8-10(19)12(13,14)15/h9-10,19H,4-8H2,1-3H3,(H2,16,17,18)
InChIKeyPFAVFKJMWCEYOX-UHFFFAOYSA-N
XLogP1.28
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 102113033) is 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is CCOCCCN/C(=N\CC(O)C(F)(F)F)NC(C)C.
What is the InChIKey of 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is PFAVFKJMWCEYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2/c1-4-20-7-5-6-16-11(18-9(2)3)17-8-10(19)12(13,14)15/h9-10,19H,4-8H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 299.34 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 102113033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).