5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene

C7H6ClF3 — CID 22498002

IUPAC5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCC(Cl)C=C1
InChIInChI=1S/C7H6ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-3,6H,4H2
InChIKeySOIBBJMGTOAQOV-UHFFFAOYSA-N
MW182.57 g/mol
LogP3.04
Rot. Bonds

About 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene

5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 22498002) has the molecular formula C7H6ClF3 and a molecular weight of 182.57 g/mol. Its IUPAC name is 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID22498002
Molecular FormulaC7H6ClF3
Molecular Weight182.57 g/mol
Exact Mass182.01
IUPAC Name5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCC(Cl)C=C1
InChIInChI=1S/C7H6ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-3,6H,4H2
InChIKeySOIBBJMGTOAQOV-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
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

Magnesium;(3-chloro-2,2,3-trifluoropropyl)benzene;bromide
CID 134892807
Lithium 1-chloro-2-(trifluoromethyl)benzene-6-ide
CID 134969724
Methylene chlorobenzene
CID 54066459
5-Chloro-5,6,6-trifluoro-cyclohexa-1,3-diene
CID 6422850
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
5,6-Dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 20570461
1,5-Dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21290733
2-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 21837064
6-Chloro-1,2,6-trifluorocyclohexa-1,3-diene
CID 21975987

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 22498002) is 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CCC(Cl)C=C1.
What is the InChIKey of 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is SOIBBJMGTOAQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-3,6H,4H2.
What are the key properties of 5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 182.57 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-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22498002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).