5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene

C8H10ClF — CID 175621279

IUPAC5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(F)=CC(Cl)C1C
InChIInChI=1S/C8H10ClF/c1-5-3-7(10)4-8(9)6(5)2/h3-4,6,8H,1-2H3
InChIKeyNNYYJXSQHSVCJM-UHFFFAOYSA-N
MW160.62 g/mol
LogP3.04
Rot. Bonds

About 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene

5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene (PubChem CID 175621279) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene
PubChem CID175621279
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(F)=CC(Cl)C1C
InChIInChI=1S/C8H10ClF/c1-5-3-7(10)4-8(9)6(5)2/h3-4,6,8H,1-2H3
InChIKeyNNYYJXSQHSVCJM-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-6-ethyl-1-fluorocyclohexa-1,3-diene
CID 20777183
9-Chloro-7,16-difluorotricyclo[10.4.0.03,8]hexadeca-1(12),2,4,6,10,13-hexaene
CID 54547923
6-Chloro-2-fluoro-5-propylcyclohexa-1,3-diene
CID 66612589
5-Chloro-6-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 68010480
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316
4-Chloro-5-fluoro-1,5-dimethylcyclohexa-1,3-diene
CID 68396100
1-Chloro-5-ethyl-2-fluorocyclohexa-1,3-diene
CID 69946131
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
1-Chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene
CID 70841603
1-(2-Chloro-ethyl)-4-fluorophenyl hydrochloride
CID 86673105
5-(1-Chloroethyl)-1,2,3,5,6-pentafluorocyclohexa-1,3-diene
CID 87372847
(2Z,10Z)-9-chloro-7,16-difluorotricyclo[10.4.0.03,8]hexadeca-1(12),2,4,6,10,13-hexaene
CID 88679861

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene (CID 175621279) is 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene is CC1=CC(F)=CC(Cl)C1C.
What is the InChIKey of 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene?
The InChIKey is NNYYJXSQHSVCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF/c1-5-3-7(10)4-8(9)6(5)2/h3-4,6,8H,1-2H3.
What are the key properties of 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene?
5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene has a molecular weight of 160.62 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-1,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 175621279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).