6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene

C8H7BrF4 — CID 89093880

IUPAC6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CC(C(F)(F)F)=CCC1CBr
InChIInChI=1S/C8H7BrF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h2-3,5H,1,4H2
InChIKeyLRQQTIPUWYEWIY-UHFFFAOYSA-N
MW259.04 g/mol
LogP3.74
Rot. Bonds1

About 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene

6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89093880) has the molecular formula C8H7BrF4 and a molecular weight of 259.04 g/mol. Its IUPAC name is 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89093880
Molecular FormulaC8H7BrF4
Molecular Weight259.04 g/mol
Exact Mass257.97
IUPAC Name6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CC(C(F)(F)F)=CCC1CBr
InChIInChI=1S/C8H7BrF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h2-3,5H,1,4H2
InChIKeyLRQQTIPUWYEWIY-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.04
LogP ≤ 53.74
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 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 89093880) is 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene is FC1=CC(C(F)(F)F)=CCC1CBr.
What is the InChIKey of 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LRQQTIPUWYEWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h2-3,5H,1,4H2.
What are the key properties of 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene?
6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 259.04 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89093880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).