5-chloro-5,6,6-trifluorocyclohexa-1,3-diene

C6H4ClF3 — CID 6422850

IUPAC5-chloro-5,6,6-trifluorocyclohexa-1,3-diene
SMILESFC1(F)C=CC=CC1(F)Cl
InChIInChI=1S/C6H4ClF3/c7-5(8)3-1-2-4-6(5,9)10/h1-4H
InChIKeyJTJKNQKDVSCNKH-UHFFFAOYSA-N
MW168.55 g/mol
LogP2.65
Rot. Bonds

About 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene

5-chloro-5,6,6-trifluorocyclohexa-1,3-diene (PubChem CID 6422850) has the molecular formula C6H4ClF3 and a molecular weight of 168.55 g/mol. Its IUPAC name is 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5,6,6-trifluorocyclohexa-1,3-diene
PubChem CID6422850
Molecular FormulaC6H4ClF3
Molecular Weight168.55 g/mol
Exact Mass168.00
IUPAC Name5-chloro-5,6,6-trifluorocyclohexa-1,3-diene
SMILESFC1(F)C=CC=CC1(F)Cl
InChIInChI=1S/C6H4ClF3/c7-5(8)3-1-2-4-6(5,9)10/h1-4H
InChIKeyJTJKNQKDVSCNKH-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.55
LogP ≤ 52.65
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

5,5-Diflouro-1,3-cyclohexadiene
CID 15178912
3-Chloro-1,5-difluorocyclohexa-1,3-diene
CID 17949369
5-Chloro-1-fluorocyclohexa-1,3-diene
CID 18377253
6-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 18457038
1-Chloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695900
1-Chloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695908
1-Chloro-2-fluorocyclohexa-1,3-diene
CID 20321633
1,5-Dichloro-5-fluorocyclohexa-1,3-diene
CID 21655639
2-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 21837064
5-Chloro-5-fluorocyclohexa-1,3-diene
CID 21844842
2-Chloro-1-fluorocyclohexa-1,3-diene
CID 21958886
6-Chloro-1,2,6-trifluorocyclohexa-1,3-diene
CID 21975987

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene (CID 6422850) is 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene is FC1(F)C=CC=CC1(F)Cl.
What is the InChIKey of 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene?
The InChIKey is JTJKNQKDVSCNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3/c7-5(8)3-1-2-4-6(5,9)10/h1-4H.
What are the key properties of 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene?
5-chloro-5,6,6-trifluorocyclohexa-1,3-diene has a molecular weight of 168.55 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5,6,6-trifluorocyclohexa-1,3-diene is sourced from PubChem (CID 6422850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).