5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene

C8H9ClF2 — CID 162700255

IUPAC5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene
SMILESCC(Cl)C1(F)C=CC=C(F)C1
InChIInChI=1S/C8H9ClF2/c1-6(9)8(11)4-2-3-7(10)5-8/h2-4,6H,5H2,1H3
InChIKeyZEWFRZQFMUMVLF-UHFFFAOYSA-N
MW178.61 g/mol
LogP3.14
Rot. Bonds1

About 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene

5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene (PubChem CID 162700255) has the molecular formula C8H9ClF2 and a molecular weight of 178.61 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene
PubChem CID162700255
Molecular FormulaC8H9ClF2
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene
SMILESCC(Cl)C1(F)C=CC=C(F)C1
InChIInChI=1S/C8H9ClF2/c1-6(9)8(11)4-2-3-7(10)5-8/h2-4,6H,5H2,1H3
InChIKeyZEWFRZQFMUMVLF-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 53.14
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
6-[(E)-3-chloroprop-2-enyl]-1,6-difluorocyclohexa-1,3-diene
CID 21113197
5-[(E)-3-chloroprop-2-enyl]-1,5-difluorocyclohexa-1,3-diene
CID 21113198
2-chloro-5-[(E)-3-chloroprop-2-enyl]-5-fluorocyclohexa-1,3-diene
CID 21113199
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
1-Chloro-5-ethyl-2-fluorocyclohexa-1,3-diene
CID 69946131
6-Chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 70484837
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-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene?
The IUPAC name of 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene (CID 162700255) is 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene?
The canonical SMILES for 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene is CC(Cl)C1(F)C=CC=C(F)C1.
What is the InChIKey of 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene?
The InChIKey is ZEWFRZQFMUMVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2/c1-6(9)8(11)4-2-3-7(10)5-8/h2-4,6H,5H2,1H3.
What are the key properties of 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene?
5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene has a molecular weight of 178.61 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,5-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 162700255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).