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

C13H26F3N3O — CID 109473777

IUPAC1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(CC)(CC)CO)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3O/c1-4-12(5-2,10-20)9-19-11(17-6-3)18-8-7-13(14,15)16/h20H,4-10H2,1-3H3,(H2,17,18,19)
InChIKeyDCIAKVWUCBIWJX-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.29
Rot. Bonds8

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

1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473777) has the molecular formula C13H26F3N3O and a molecular weight of 297.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473777
Molecular FormulaC13H26F3N3O
Molecular Weight297.37 g/mol
Exact Mass297.20
IUPAC Name1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(CC)(CC)CO)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3O/c1-4-12(5-2,10-20)9-19-11(17-6-3)18-8-7-13(14,15)16/h20H,4-10H2,1-3H3,(H2,17,18,19)
InChIKeyDCIAKVWUCBIWJX-UHFFFAOYSA-N
XLogP2.29
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109473777) is 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(CC)(CC)CO)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DCIAKVWUCBIWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O/c1-4-12(5-2,10-20)9-19-11(17-6-3)18-8-7-13(14,15)16/h20H,4-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 297.37 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).