6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene

C9H12ClF — CID 135127586

IUPAC6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene
SMILESCCC1=CC(F)=CC(C)C1Cl
InChIInChI=1S/C9H12ClF/c1-3-7-5-8(11)4-6(2)9(7)10/h4-6,9H,3H2,1-2H3
InChIKeyYAJPAHOWGDUMRB-UHFFFAOYSA-N
MW174.65 g/mol
LogP3.43
Rot. Bonds1

About 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene

6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene (PubChem CID 135127586) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene
PubChem CID135127586
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene
SMILESCCC1=CC(F)=CC(C)C1Cl
InChIInChI=1S/C9H12ClF/c1-3-7-5-8(11)4-6(2)9(7)10/h4-6,9H,3H2,1-2H3
InChIKeyYAJPAHOWGDUMRB-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene (CID 135127586) is 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene is CCC1=CC(F)=CC(C)C1Cl.
What is the InChIKey of 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene?
The InChIKey is YAJPAHOWGDUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF/c1-3-7-5-8(11)4-6(2)9(7)10/h4-6,9H,3H2,1-2H3.
What are the key properties of 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene?
6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene has a molecular weight of 174.65 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 135127586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).