(3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene

C9H12ClF — CID 88967187

IUPAC(3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene
SMILESC=C/C=C(\C=C(\F)CCl)CC
InChIInChI=1S/C9H12ClF/c1-3-5-8(4-2)6-9(11)7-10/h3,5-6H,1,4,7H2,2H3/b8-5-,9-6+
InChIKeyUHNJZNBECWVOFQ-LDFAFZTOSA-N
MW174.65 g/mol
LogP3.60
Rot. Bonds4

About (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene

(3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene (PubChem CID 88967187) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene
PubChem CID88967187
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name(3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene
SMILESC=C/C=C(\C=C(\F)CCl)CC
InChIInChI=1S/C9H12ClF/c1-3-5-8(4-2)6-9(11)7-10/h3,5-6H,1,4,7H2,2H3/b8-5-,9-6+
InChIKeyUHNJZNBECWVOFQ-LDFAFZTOSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.60
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)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene (CID 88967187) is (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene is C=C/C=C(\C=C(\F)CCl)CC.
What is the InChIKey of (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene?
The InChIKey is UHNJZNBECWVOFQ-LDFAFZTOSA-N. The full InChI is InChI=1S/C9H12ClF/c1-3-5-8(4-2)6-9(11)7-10/h3,5-6H,1,4,7H2,2H3/b8-5-,9-6+.
What are the key properties of (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene?
(3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene has a molecular weight of 174.65 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene is sourced from PubChem (CID 88967187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).