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

C8H5BrF4 — CID 2737573

IUPAC2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
SMILESFc1cccc(C(F)(F)F)c1CBr
InChIInChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
InChIKeyRINUERVPFANASB-UHFFFAOYSA-N
MW257.02 g/mol
LogP3.74
Rot. Bonds1

About 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene

2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene (PubChem CID 2737573) has the molecular formula C8H5BrF4 and a molecular weight of 257.02 g/mol. Its IUPAC name is 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
PubChem CID2737573
Molecular FormulaC8H5BrF4
Molecular Weight257.02 g/mol
Exact Mass255.95
IUPAC Name2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
SMILESFc1cccc(C(F)(F)F)c1CBr
InChIInChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
InChIKeyRINUERVPFANASB-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 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene (CID 2737573) is 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene is Fc1cccc(C(F)(F)F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The InChIKey is RINUERVPFANASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene?
2-(bromomethyl)-1-fluoro-3-(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 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 2737573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).