4-chloro-4,5,5-trifluorocyclohexene

C6H6ClF3 — CID 23237106

IUPAC4-chloro-4,5,5-trifluorocyclohexene
SMILESFC1(F)CC=CCC1(F)Cl
InChIInChI=1S/C6H6ClF3/c7-5(8)3-1-2-4-6(5,9)10/h1-2H,3-4H2
InChIKeyCKRXOEATBQGTTP-UHFFFAOYSA-N
MW170.56 g/mol
LogP2.88
Rot. Bonds

About 4-chloro-4,5,5-trifluorocyclohexene

4-chloro-4,5,5-trifluorocyclohexene (PubChem CID 23237106) has the molecular formula C6H6ClF3 and a molecular weight of 170.56 g/mol. Its IUPAC name is 4-chloro-4,5,5-trifluorocyclohexene.

Molecular Properties

Compound Name4-chloro-4,5,5-trifluorocyclohexene
PubChem CID23237106
Molecular FormulaC6H6ClF3
Molecular Weight170.56 g/mol
Exact Mass170.01
IUPAC Name4-chloro-4,5,5-trifluorocyclohexene
SMILESFC1(F)CC=CCC1(F)Cl
InChIInChI=1S/C6H6ClF3/c7-5(8)3-1-2-4-6(5,9)10/h1-2H,3-4H2
InChIKeyCKRXOEATBQGTTP-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-3,3,4,4,5,5,6,6-octafluorocyclohexene
CID 12663859
7-Chloro-1,1,1-trifluorohept-2-ene
CID 77114659
Cyclohexene, 3,6-dichloro-4,4,5,5-tetrafluoro-
CID 604424
1-Chloro-3,3-difluoro-2-prop-2-enylcyclopropene
CID 10606914
3-Chloro-3,4,4-trifluoro-1-(1-fluoroprop-2-enyl)cyclobutene
CID 87196325
(3R,4S)-3-chloro-4-fluorocyclohexene
CID 89146555
1-Chloro-5-fluorocyclohexene
CID 89166213
(3S,5S)-5-chloro-3-fluorocyclohexene
CID 132004956
1-Chloro-5,5-difluorocyclohexa-1,3-diene
CID 145787735
3,4-Dichloro-3,4,5,5,6-pentafluorocyclohexene
CID 151446486
1-Chloro-3,3-difluorocyclohexa-1,4-diene
CID 173199055
1-Chloro-6,6-difluorocyclohexa-1,3-diene
CID 173514259

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,5,5-trifluorocyclohexene?
The IUPAC name of 4-chloro-4,5,5-trifluorocyclohexene (CID 23237106) is 4-chloro-4,5,5-trifluorocyclohexene.
What is the SMILES notation for 4-chloro-4,5,5-trifluorocyclohexene?
The canonical SMILES for 4-chloro-4,5,5-trifluorocyclohexene is FC1(F)CC=CCC1(F)Cl.
What is the InChIKey of 4-chloro-4,5,5-trifluorocyclohexene?
The InChIKey is CKRXOEATBQGTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3/c7-5(8)3-1-2-4-6(5,9)10/h1-2H,3-4H2.
What are the key properties of 4-chloro-4,5,5-trifluorocyclohexene?
4-chloro-4,5,5-trifluorocyclohexene has a molecular weight of 170.56 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5,5-trifluorocyclohexene is sourced from PubChem (CID 23237106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).