(3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene

C8H10ClF — CID 139541907

IUPAC(3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene
SMILESC=C[C@H](Cl)/C=C/C=C\CF
InChIInChI=1S/C8H10ClF/c1-2-8(9)6-4-3-5-7-10/h2-6,8H,1,7H2/b5-3-,6-4+/t8-/m0/s1
InChIKeyOHPWFZILFQRFSO-CMVWSZKJSA-N
MW160.62 g/mol
LogP2.86
Rot. Bonds4

About (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene

(3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene (PubChem CID 139541907) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene.

Molecular Properties

Compound Name(3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene
PubChem CID139541907
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name(3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene
SMILESC=C[C@H](Cl)/C=C/C=C\CF
InChIInChI=1S/C8H10ClF/c1-2-8(9)6-4-3-5-7-10/h2-6,8H,1,7H2/b5-3-,6-4+/t8-/m0/s1
InChIKeyOHPWFZILFQRFSO-CMVWSZKJSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene?
The IUPAC name of (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene (CID 139541907) is (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene.
What is the SMILES notation for (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene?
The canonical SMILES for (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene is C=C[C@H](Cl)/C=C/C=C\CF.
What is the InChIKey of (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene?
The InChIKey is OHPWFZILFQRFSO-CMVWSZKJSA-N. The full InChI is InChI=1S/C8H10ClF/c1-2-8(9)6-4-3-5-7-10/h2-6,8H,1,7H2/b5-3-,6-4+/t8-/m0/s1.
What are the key properties of (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene?
(3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene has a molecular weight of 160.62 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6Z)-3-chloro-8-fluoroocta-1,4,6-triene is sourced from PubChem (CID 139541907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).