[(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene

C9H13FN2 — CID 118543999

IUPAC[(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene
SMILESC=C/C=C(CF)\C(=C/C)\N=N\C
InChIInChI=1S/C9H13FN2/c1-4-6-8(7-10)9(5-2)12-11-3/h4-6H,1,7H2,2-3H3/b8-6-,9-5+,12-11+
InChIKeyOAHWYHRSUFZLES-HQJVNFKMSA-N
MW168.21 g/mol
LogP3.05
Rot. Bonds4

About [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene

[(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene (PubChem CID 118543999) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene.

Molecular Properties

Compound Name[(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene
PubChem CID118543999
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name[(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene
SMILESC=C/C=C(CF)\C(=C/C)\N=N\C
InChIInChI=1S/C9H13FN2/c1-4-6-8(7-10)9(5-2)12-11-3/h4-6H,1,7H2,2-3H3/b8-6-,9-5+,12-11+
InChIKeyOAHWYHRSUFZLES-HQJVNFKMSA-N
XLogP3.05
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene?
The IUPAC name of [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene (CID 118543999) is [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene.
What is the SMILES notation for [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene?
The canonical SMILES for [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene is C=C/C=C(CF)\C(=C/C)\N=N\C.
What is the InChIKey of [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene?
The InChIKey is OAHWYHRSUFZLES-HQJVNFKMSA-N. The full InChI is InChI=1S/C9H13FN2/c1-4-6-8(7-10)9(5-2)12-11-3/h4-6H,1,7H2,2-3H3/b8-6-,9-5+,12-11+.
What are the key properties of [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene?
[(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene has a molecular weight of 168.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]-methyldiazene is sourced from PubChem (CID 118543999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).