1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene

C8H7BrF4 — CID 89260888

IUPAC1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1CC(CBr)=CC=C1C(F)(F)F
InChIInChI=1S/C8H7BrF4/c9-4-5-1-2-6(7(10)3-5)8(11,12)13/h1-2,7H,3-4H2
InChIKeyFVTNJCRDPFTMHB-UHFFFAOYSA-N
MW259.04 g/mol
LogP3.54
Rot. Bonds1

About 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene

1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89260888) has the molecular formula C8H7BrF4 and a molecular weight of 259.04 g/mol. Its IUPAC name is 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89260888
Molecular FormulaC8H7BrF4
Molecular Weight259.04 g/mol
Exact Mass257.97
IUPAC Name1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1CC(CBr)=CC=C1C(F)(F)F
InChIInChI=1S/C8H7BrF4/c9-4-5-1-2-6(7(10)3-5)8(11,12)13/h1-2,7H,3-4H2
InChIKeyFVTNJCRDPFTMHB-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 89260888) is 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene is FC1CC(CBr)=CC=C1C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FVTNJCRDPFTMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF4/c9-4-5-1-2-6(7(10)3-5)8(11,12)13/h1-2,7H,3-4H2.
What are the key properties of 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 259.04 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89260888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).