4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene

C8H5BrClF3 — CID 53418033

IUPAC4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)ccc1CCl
InChIInChI=1S/C8H5BrClF3/c9-6-2-1-5(4-10)7(3-6)8(11,12)13/h1-3H,4H2
InChIKeyXVCNGLMYDHVHNO-UHFFFAOYSA-N
MW273.48 g/mol
LogP4.21
Rot. Bonds1

About 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene

4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene (PubChem CID 53418033) has the molecular formula C8H5BrClF3 and a molecular weight of 273.48 g/mol. Its IUPAC name is 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene
PubChem CID53418033
Molecular FormulaC8H5BrClF3
Molecular Weight273.48 g/mol
Exact Mass271.92
IUPAC Name4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)ccc1CCl
InChIInChI=1S/C8H5BrClF3/c9-6-2-1-5(4-10)7(3-6)8(11,12)13/h1-3H,4H2
InChIKeyXVCNGLMYDHVHNO-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.48
LogP ≤ 54.21
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 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene (CID 53418033) is 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(Br)ccc1CCl.
What is the InChIKey of 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene?
The InChIKey is XVCNGLMYDHVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3/c9-6-2-1-5(4-10)7(3-6)8(11,12)13/h1-3H,4H2.
What are the key properties of 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene?
4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene has a molecular weight of 273.48 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(chloromethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 53418033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).