1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine

C13H20FN3 — CID 173349535

IUPAC1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine
SMILESC=C/C(=C\C=C(/C)F)CCC(C)=N/C(N)=N/C
InChIInChI=1S/C13H20FN3/c1-5-12(8-6-10(2)14)9-7-11(3)17-13(15)16-4/h5-6,8H,1,7,9H2,2-4H3,(H2,15,16)/b10-6+,12-8+,17-11?
InChIKeyPQKYXUUUZZUQIA-IWKCPLOCSA-N
MW237.32 g/mol
LogP3.16
Rot. Bonds5

About 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine

1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine (PubChem CID 173349535) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine
PubChem CID173349535
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine
SMILESC=C/C(=C\C=C(/C)F)CCC(C)=N/C(N)=N/C
InChIInChI=1S/C13H20FN3/c1-5-12(8-6-10(2)14)9-7-11(3)17-13(15)16-4/h5-6,8H,1,7,9H2,2-4H3,(H2,15,16)/b10-6+,12-8+,17-11?
InChIKeyPQKYXUUUZZUQIA-IWKCPLOCSA-N
XLogP3.16
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine?
The IUPAC name of 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine (CID 173349535) is 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine.
What is the SMILES notation for 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine?
The canonical SMILES for 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine is C=C/C(=C\C=C(/C)F)CCC(C)=N/C(N)=N/C.
What is the InChIKey of 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine?
The InChIKey is PQKYXUUUZZUQIA-IWKCPLOCSA-N. The full InChI is InChI=1S/C13H20FN3/c1-5-12(8-6-10(2)14)9-7-11(3)17-13(15)16-4/h5-6,8H,1,7,9H2,2-4H3,(H2,15,16)/b10-6+,12-8+,17-11?.
What are the key properties of 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine?
1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine has a molecular weight of 237.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z,7E)-5-ethenyl-8-fluoronona-5,7-dien-2-ylidene]-2-methylguanidine is sourced from PubChem (CID 173349535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).