(3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene

C8H10ClF — CID 126711128

IUPAC(3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene
SMILESC=C/C(F)=C\C=C(/C)CCl
InChIInChI=1S/C8H10ClF/c1-3-8(10)5-4-7(2)6-9/h3-5H,1,6H2,2H3/b7-4+,8-5+
InChIKeyAXHRKUZTSYDZCI-NSLJXJERSA-N
MW160.62 g/mol
LogP3.21
Rot. Bonds3

About (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene

(3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene (PubChem CID 126711128) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene
PubChem CID126711128
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name(3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene
SMILESC=C/C(F)=C\C=C(/C)CCl
InChIInChI=1S/C8H10ClF/c1-3-8(10)5-4-7(2)6-9/h3-5H,1,6H2,2H3/b7-4+,8-5+
InChIKeyAXHRKUZTSYDZCI-NSLJXJERSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 53.21
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 (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene (CID 126711128) is (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene is C=C/C(F)=C\C=C(/C)CCl.
What is the InChIKey of (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene?
The InChIKey is AXHRKUZTSYDZCI-NSLJXJERSA-N. The full InChI is InChI=1S/C8H10ClF/c1-3-8(10)5-4-7(2)6-9/h3-5H,1,6H2,2H3/b7-4+,8-5+.
What are the key properties of (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene?
(3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene has a molecular weight of 160.62 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 126711128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).