1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C13H24F3N3O3S — CID 109475061

IUPAC1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C13H24F3N3O3S/c1-3-17-11(18-7-4-13(14,15)16)19-10-12(23(2,20)21)5-8-22-9-6-12/h3-10H2,1-2H3,(H2,17,18,19)
InChIKeyHIPSXZKFDBGZSH-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.09
Rot. Bonds6

About 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109475061) has the molecular formula C13H24F3N3O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109475061
Molecular FormulaC13H24F3N3O3S
Molecular Weight359.41 g/mol
Exact Mass359.15
IUPAC Name1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C13H24F3N3O3S/c1-3-17-11(18-7-4-13(14,15)16)19-10-12(23(2,20)21)5-8-22-9-6-12/h3-10H2,1-2H3,(H2,17,18,19)
InChIKeyHIPSXZKFDBGZSH-UHFFFAOYSA-N
XLogP1.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109475061) is 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is HIPSXZKFDBGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O3S/c1-3-17-11(18-7-4-13(14,15)16)19-10-12(23(2,20)21)5-8-22-9-6-12/h3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 359.41 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109475061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).