1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene

C9H9Cl2F3 — CID 155471334

IUPAC1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1C(Cl)=CC(C(F)(F)F)=CC1Cl
InChIInChI=1S/C9H9Cl2F3/c1-2-6-7(10)3-5(4-8(6)11)9(12,13)14/h3-4,6-7H,2H2,1H3
InChIKeyGMKBKPSMURQCHH-UHFFFAOYSA-N
MW245.07 g/mol
LogP4.24
Rot. Bonds1

About 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene

1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 155471334) has the molecular formula C9H9Cl2F3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID155471334
Molecular FormulaC9H9Cl2F3
Molecular Weight245.07 g/mol
Exact Mass244.00
IUPAC Name1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1C(Cl)=CC(C(F)(F)F)=CC1Cl
InChIInChI=1S/C9H9Cl2F3/c1-2-6-7(10)3-5(4-8(6)11)9(12,13)14/h3-4,6-7H,2H2,1H3
InChIKeyGMKBKPSMURQCHH-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 155471334) is 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene is CCC1C(Cl)=CC(C(F)(F)F)=CC1Cl.
What is the InChIKey of 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is GMKBKPSMURQCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2F3/c1-2-6-7(10)3-5(4-8(6)11)9(12,13)14/h3-4,6-7H,2H2,1H3.
What are the key properties of 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 245.07 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-6-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 155471334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).