5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene

C8H8BrF3 — CID 87551618

IUPAC5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene
SMILESCC(Br)C1(F)C=CC=C(F)C1F
InChIInChI=1S/C8H8BrF3/c1-5(9)8(12)4-2-3-6(10)7(8)11/h2-5,7H,1H3
InChIKeyLEFGDKADZSALDW-UHFFFAOYSA-N
MW241.05 g/mol
LogP3.24
Rot. Bonds1

About 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene

5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene (PubChem CID 87551618) has the molecular formula C8H8BrF3 and a molecular weight of 241.05 g/mol. Its IUPAC name is 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene
PubChem CID87551618
Molecular FormulaC8H8BrF3
Molecular Weight241.05 g/mol
Exact Mass239.98
IUPAC Name5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene
SMILESCC(Br)C1(F)C=CC=C(F)C1F
InChIInChI=1S/C8H8BrF3/c1-5(9)8(12)4-2-3-6(10)7(8)11/h2-5,7H,1H3
InChIKeyLEFGDKADZSALDW-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 53.24
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 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene?
The IUPAC name of 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene (CID 87551618) is 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene?
The canonical SMILES for 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene is CC(Br)C1(F)C=CC=C(F)C1F.
What is the InChIKey of 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene?
The InChIKey is LEFGDKADZSALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3/c1-5(9)8(12)4-2-3-6(10)7(8)11/h2-5,7H,1H3.
What are the key properties of 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene?
5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene has a molecular weight of 241.05 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene is sourced from PubChem (CID 87551618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).