1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene

C9H11Cl2F — CID 126663787

IUPAC1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=C(Cl)CC(Cl)C(F)=C1
InChIInChI=1S/C9H11Cl2F/c1-5(2)6-3-9(12)8(11)4-7(6)10/h3,5,8H,4H2,1-2H3
InChIKeyJLGUVEXPOFMCMH-UHFFFAOYSA-N
MW209.09 g/mol
LogP4.00
Rot. Bonds1

About 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene

1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 126663787) has the molecular formula C9H11Cl2F and a molecular weight of 209.09 g/mol. Its IUPAC name is 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID126663787
Molecular FormulaC9H11Cl2F
Molecular Weight209.09 g/mol
Exact Mass208.02
IUPAC Name1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=C(Cl)CC(Cl)C(F)=C1
InChIInChI=1S/C9H11Cl2F/c1-5(2)6-3-9(12)8(11)4-7(6)10/h3,5,8H,4H2,1-2H3
InChIKeyJLGUVEXPOFMCMH-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.09
LogP ≤ 54.00
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
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
(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene
CID 70326523
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
1-(2-Chloro-ethyl)-4-fluorophenyl hydrochloride
CID 86673105
1,5,6-Trichloro-2,3,6-tris(fluoromethyl)cyclohexa-1,3-diene
CID 88693682
(6R)-2,6-dichloro-5-ethyl-1-fluorocyclohexa-1,3-diene
CID 89189799
3-Chloro-1-fluoro-2,5-dimethylcyclohexa-1,3-diene
CID 89220890
5-Chloro-2-fluoro-1-methylcyclohexa-1,3-diene
CID 89311761
5-Chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 89326596

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene (CID 126663787) is 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=C(Cl)CC(Cl)C(F)=C1.
What is the InChIKey of 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is JLGUVEXPOFMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2F/c1-5(2)6-3-9(12)8(11)4-7(6)10/h3,5,8H,4H2,1-2H3.
What are the key properties of 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 209.09 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 126663787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).