5-bromo-2,6,6-trifluorocyclohexa-1,3-diene

C6H4BrF3 — CID 18429011

IUPAC5-bromo-2,6,6-trifluorocyclohexa-1,3-diene
SMILESFC1=CC(F)(F)C(Br)C=C1
InChIInChI=1S/C6H4BrF3/c7-5-2-1-4(8)3-6(5,9)10/h1-3,5H
InChIKeyKTEODRSBXNRTSG-UHFFFAOYSA-N
MW213.00 g/mol
LogP2.81
Rot. Bonds

About 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene

5-bromo-2,6,6-trifluorocyclohexa-1,3-diene (PubChem CID 18429011) has the molecular formula C6H4BrF3 and a molecular weight of 213.00 g/mol. Its IUPAC name is 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-2,6,6-trifluorocyclohexa-1,3-diene
PubChem CID18429011
Molecular FormulaC6H4BrF3
Molecular Weight213.00 g/mol
Exact Mass211.94
IUPAC Name5-bromo-2,6,6-trifluorocyclohexa-1,3-diene
SMILESFC1=CC(F)(F)C(Br)C=C1
InChIInChI=1S/C6H4BrF3/c7-5-2-1-4(8)3-6(5,9)10/h1-3,5H
InChIKeyKTEODRSBXNRTSG-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.00
LogP ≤ 52.81
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

5-Bromo-2,6-difluorocyclohexa-1,3-diene
CID 17859847
5-Bromo-1-fluorocyclohexa-1,3-diene
CID 18696359
6-(Bromomethyl)-5,5-difluorocyclohexa-1,3-diene
CID 18699038
1-Bromo-2-fluorocyclohexa-1,3-diene
CID 19428237
1-Bromo-4-fluorocyclohexa-1,3-diene
CID 21614367
1-Bromo-3-fluorocyclohexa-1,3-diene
CID 21892139
1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22041247
2-Bromo-1,4-difluorocyclohexa-1,3-diene
CID 23056437
5,6-Dibromo-5-fluorocyclohexa-1,3-diene
CID 66666104
1-Bromo-2,4-difluorotoluene
CID 66969920
1-Bromo-3-fluorobenzyl bromide
CID 67334594
2-Bromo-5-(bromomethyl)-6,6-difluorocyclohexa-1,3-diene
CID 67426993

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene?
The IUPAC name of 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene (CID 18429011) is 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene is FC1=CC(F)(F)C(Br)C=C1.
What is the InChIKey of 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene?
The InChIKey is KTEODRSBXNRTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3/c7-5-2-1-4(8)3-6(5,9)10/h1-3,5H.
What are the key properties of 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene?
5-bromo-2,6,6-trifluorocyclohexa-1,3-diene has a molecular weight of 213.00 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,6,6-trifluorocyclohexa-1,3-diene is sourced from PubChem (CID 18429011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).