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

C9H12ClF — CID 88986908

IUPAC(3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene
SMILESC=C/C=C(Cl)\C(CC)=C(/C)F
InChIInChI=1S/C9H12ClF/c1-4-6-9(10)8(5-2)7(3)11/h4,6H,1,5H2,2-3H3/b8-7+,9-6+
InChIKeyOXRSLXRVOVAUBV-KHHFIZIMSA-N
MW174.65 g/mol
LogP3.95
Rot. Bonds3

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

(3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene (PubChem CID 88986908) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene
PubChem CID88986908
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name(3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene
SMILESC=C/C=C(Cl)\C(CC)=C(/C)F
InChIInChI=1S/C9H12ClF/c1-4-6-9(10)8(5-2)7(3)11/h4,6H,1,5H2,2-3H3/b8-7+,9-6+
InChIKeyOXRSLXRVOVAUBV-KHHFIZIMSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Chloromyrcene
CID 23247410
1-Chlor-p-xylol
CID 70269675
1-Chloro-5-fluoro-2-methylcyclohexa-1,3-diene
CID 17994374
1-Chloro-3-fluoro-2-methylcyclohexa-1,3-diene
CID 19097573
4-Chloro-5-fluoro-1-methylcyclohexa-1,3-diene
CID 66792374
2-Chloro-6-fluoro-1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 68266519
1-Chloro-7-fluoro-4,5-dimethylcyclohepta-1,3,5-triene
CID 68267650
4-Chloro-5-fluoro-1,5-dimethylcyclohexa-1,3-diene
CID 68396100
5-Chloro-2-fluoro-5-methylcyclohexa-1,3-diene
CID 69033093
1-Chloro-5-ethyl-2-fluorocyclopenta-1,3-diene
CID 69945784
1-Chloro-2-fluoro-5-methylcyclohexa-1,3-diene
CID 69945909
(1Z,3Z,5Z)-2-chloro-1-fluoro-4-methylhepta-1,3,5-triene
CID 87152714

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene?
The IUPAC name of (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene (CID 88986908) is (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene is C=C/C=C(Cl)\C(CC)=C(/C)F.
What is the InChIKey of (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene?
The InChIKey is OXRSLXRVOVAUBV-KHHFIZIMSA-N. The full InChI is InChI=1S/C9H12ClF/c1-4-6-9(10)8(5-2)7(3)11/h4,6H,1,5H2,2-3H3/b8-7+,9-6+.
What are the key properties of (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene?
(3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene has a molecular weight of 174.65 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-chloro-5-ethyl-6-fluorohepta-1,3,5-triene is sourced from PubChem (CID 88986908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).