(3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene

C9H11F2N3 — CID 118248765

IUPAC(3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C9H11F2N3/c1-3-5-6-8(4-2)9(10,11)7-13-14-12/h3-6H,1,7H2,2H3/b6-5-,8-4+
InChIKeyPLASRWSVCWLSCO-QNMAEOQASA-N
MW199.20 g/mol
LogP3.62
Rot. Bonds5

About (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene

(3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene (PubChem CID 118248765) has the molecular formula C9H11F2N3 and a molecular weight of 199.20 g/mol. Its IUPAC name is (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene
PubChem CID118248765
Molecular FormulaC9H11F2N3
Molecular Weight199.20 g/mol
Exact Mass199.09
IUPAC Name(3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C9H11F2N3/c1-3-5-6-8(4-2)9(10,11)7-13-14-12/h3-6H,1,7H2,2H3/b6-5-,8-4+
InChIKeyPLASRWSVCWLSCO-QNMAEOQASA-N
XLogP3.62
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene (CID 118248765) is (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene is C=C/C=C\C(=C/C)C(F)(F)CN=[N+]=[N-].
What is the InChIKey of (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene?
The InChIKey is PLASRWSVCWLSCO-QNMAEOQASA-N. The full InChI is InChI=1S/C9H11F2N3/c1-3-5-6-8(4-2)9(10,11)7-13-14-12/h3-6H,1,7H2,2H3/b6-5-,8-4+.
What are the key properties of (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene?
(3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene has a molecular weight of 199.20 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene is sourced from PubChem (CID 118248765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).