1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine

C16H21F4N5O4 — CID 73082321

IUPAC1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H21F4N5O4/c1-9(2)23-13(21)24-14(22)25-27-7-3-6-26-10-4-5-11-12(8-10)29-16(19,20)15(17,18)28-11/h4-5,8-9H,3,6-7H2,1-2H3,(H5,21,22,23,24,25)
InChIKeyPJLCHIKXZQTOKG-UHFFFAOYSA-N
MW423.37 g/mol
LogP1.97
Rot. Bonds7

About 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine

1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 73082321) has the molecular formula C16H21F4N5O4 and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID73082321
Molecular FormulaC16H21F4N5O4
Molecular Weight423.37 g/mol
Exact Mass423.15
IUPAC Name1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H21F4N5O4/c1-9(2)23-13(21)24-14(22)25-27-7-3-6-26-10-4-5-11-12(8-10)29-16(19,20)15(17,18)28-11/h4-5,8-9H,3,6-7H2,1-2H3,(H5,21,22,23,24,25)
InChIKeyPJLCHIKXZQTOKG-UHFFFAOYSA-N
XLogP1.97
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine (CID 73082321) is 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(\N)N=C(N)NOCCCOc1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is PJLCHIKXZQTOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N5O4/c1-9(2)23-13(21)24-14(22)25-27-7-3-6-26-10-4-5-11-12(8-10)29-16(19,20)15(17,18)28-11/h4-5,8-9H,3,6-7H2,1-2H3,(H5,21,22,23,24,25).
What are the key properties of 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 423.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 73082321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).