1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene

C8H5BrF4 — CID 2737575

IUPAC1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF4/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
InChIKeyLCVWAXYGYMZJER-UHFFFAOYSA-N
MW257.02 g/mol
LogP3.74
Rot. Bonds1

About 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene

1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene (PubChem CID 2737575) has the molecular formula C8H5BrF4 and a molecular weight of 257.02 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
PubChem CID2737575
Molecular FormulaC8H5BrF4
Molecular Weight257.02 g/mol
Exact Mass255.95
IUPAC Name1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF4/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
InChIKeyLCVWAXYGYMZJER-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 ≤ 500257.02
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 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene (CID 2737575) is 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene is Fc1cc(CBr)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene?
The InChIKey is LCVWAXYGYMZJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2.
What are the key properties of 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene?
1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene has a molecular weight of 257.02 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 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 2737575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).