5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene

C8H10ClF — CID 89289142

IUPAC5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(F)CC1(C)Cl
InChIInChI=1S/C8H10ClF/c1-6-3-4-7(10)5-8(6,2)9/h3-4H,5H2,1-2H3
InChIKeyVXORAHLWBVLKMB-UHFFFAOYSA-N
MW160.62 g/mol
LogP3.19
Rot. Bonds

About 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene

5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene (PubChem CID 89289142) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene
PubChem CID89289142
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(F)CC1(C)Cl
InChIInChI=1S/C8H10ClF/c1-6-3-4-7(10)5-8(6,2)9/h3-4H,5H2,1-2H3
InChIKeyVXORAHLWBVLKMB-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 53.19
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 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene (CID 89289142) is 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene is CC1=CC=C(F)CC1(C)Cl.
What is the InChIKey of 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
The InChIKey is VXORAHLWBVLKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF/c1-6-3-4-7(10)5-8(6,2)9/h3-4H,5H2,1-2H3.
What are the key properties of 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene has a molecular weight of 160.62 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 89289142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).