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

C9H11BrF2 — CID 118248763

IUPAC(3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)C(F)(F)CBr
InChIInChI=1S/C9H11BrF2/c1-3-5-6-8(4-2)9(11,12)7-10/h3-6H,1,7H2,2H3/b6-5-,8-4+
InChIKeyVNVBGCIDMXQTJO-QNMAEOQASA-N
MW237.09 g/mol
LogP3.71
Rot. Bonds4

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

(3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene (PubChem CID 118248763) has the molecular formula C9H11BrF2 and a molecular weight of 237.09 g/mol. Its IUPAC name is (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene
PubChem CID118248763
Molecular FormulaC9H11BrF2
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name(3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)C(F)(F)CBr
InChIInChI=1S/C9H11BrF2/c1-3-5-6-8(4-2)9(11,12)7-10/h3-6H,1,7H2,2H3/b6-5-,8-4+
InChIKeyVNVBGCIDMXQTJO-QNMAEOQASA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene (CID 118248763) is (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene is C=C/C=C\C(=C/C)C(F)(F)CBr.
What is the InChIKey of (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene?
The InChIKey is VNVBGCIDMXQTJO-QNMAEOQASA-N. The full InChI is InChI=1S/C9H11BrF2/c1-3-5-6-8(4-2)9(11,12)7-10/h3-6H,1,7H2,2H3/b6-5-,8-4+.
What are the key properties of (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene?
(3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene has a molecular weight of 237.09 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene is sourced from PubChem (CID 118248763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).