1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine

C13H26F3N3O2 — CID 109471203

IUPAC1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(O)COCC(C)C)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3O2/c1-4-17-12(18-6-5-13(14,15)16)19-7-11(20)9-21-8-10(2)3/h10-11,20H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyJESDRJFYLLTXTC-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.53
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471203) has the molecular formula C13H26F3N3O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471203
Molecular FormulaC13H26F3N3O2
Molecular Weight313.36 g/mol
Exact Mass313.20
IUPAC Name1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(O)COCC(C)C)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3O2/c1-4-17-12(18-6-5-13(14,15)16)19-7-11(20)9-21-8-10(2)3/h10-11,20H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyJESDRJFYLLTXTC-UHFFFAOYSA-N
XLogP1.53
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125934
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473482
2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778471
1-ethyl-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111547876
N-ethyl-2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]acetamide
CID 109471873
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111260924
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017961
tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 109472659
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472590
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017960

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471203) is 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(O)COCC(C)C)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is JESDRJFYLLTXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O2/c1-4-17-12(18-6-5-13(14,15)16)19-7-11(20)9-21-8-10(2)3/h10-11,20H,4-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 313.36 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).