(1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine

C11H10F5N5 — CID 21492896

IUPAC(1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine
SMILESNC(=N\C1CC1)/N=C(\N)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5N5/c12-4-5(13)7(15)9(8(16)6(4)14)20-11(18)21-10(17)19-3-1-2-3/h3H,1-2H2,(H5,17,18,19,20,21)
InChIKeyBKDJQTZOTWBMKX-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.59
Rot. Bonds2

About (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine

(1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine (PubChem CID 21492896) has the molecular formula C11H10F5N5 and a molecular weight of 307.23 g/mol. Its IUPAC name is (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine
PubChem CID21492896
Molecular FormulaC11H10F5N5
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC Name(1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine
SMILESNC(=N\C1CC1)/N=C(\N)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5N5/c12-4-5(13)7(15)9(8(16)6(4)14)20-11(18)21-10(17)19-3-1-2-3/h3H,1-2H2,(H5,17,18,19,20,21)
InChIKeyBKDJQTZOTWBMKX-UHFFFAOYSA-N
XLogP1.59
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine?
The IUPAC name of (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine (CID 21492896) is (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine.
What is the SMILES notation for (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine?
The canonical SMILES for (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine is NC(=N\C1CC1)/N=C(\N)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine?
The InChIKey is BKDJQTZOTWBMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5N5/c12-4-5(13)7(15)9(8(16)6(4)14)20-11(18)21-10(17)19-3-1-2-3/h3H,1-2H2,(H5,17,18,19,20,21).
What are the key properties of (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine?
(1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine has a molecular weight of 307.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine is sourced from PubChem (CID 21492896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).