1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene

C7H6ClF3 — CID 91542926

IUPAC1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1C=CCC=C1Cl
InChIInChI=1S/C7H6ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3-5H,2H2
InChIKeyJLBQEUDQGJCLNE-UHFFFAOYSA-N
MW182.57 g/mol
LogP3.25
Rot. Bonds

About 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene

1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 91542926) has the molecular formula C7H6ClF3 and a molecular weight of 182.57 g/mol. Its IUPAC name is 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID91542926
Molecular FormulaC7H6ClF3
Molecular Weight182.57 g/mol
Exact Mass182.01
IUPAC Name1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1C=CCC=C1Cl
InChIInChI=1S/C7H6ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3-5H,2H2
InChIKeyJLBQEUDQGJCLNE-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 101695173
CID 101695173
3-Chloro-3,6,6-trifluorocyclohexa-1,4-diene
CID 14274452
3-Chloro-1,3-difluorocyclohexa-1,4-diene
CID 18407271
3-Chloro-1,3,6-trifluorocyclohexa-1,4-diene
CID 18984030
1,6-Dichloro-6-(trifluoromethyl)cyclohexa-1,4-diene
CID 19963973
(Z)-3-chloro-1,1,1-trifluoro-4-methylpent-2-ene
CID 23384885
3-(Trifluoromethyl)cyclohexa-1,4-diene
CID 56608609
1-Chloro-4-(trifluoromethyl)cyclohexa-1,4-diene
CID 56991470
1-Chloro-3-fluorocyclohexa-1,4-diene
CID 57073707
(E)-3-chloro-1,1,1-trifluoro-4-methylpent-2-ene
CID 59911449
3-Chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene
CID 135378992
CID 162353463
CID 162353463

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene (CID 91542926) is 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene is FC(F)(F)C1C=CCC=C1Cl.
What is the InChIKey of 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is JLBQEUDQGJCLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3-5H,2H2.
What are the key properties of 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene?
1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 182.57 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 91542926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).