4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene

C8H5Br2F3O — CID 66622345

IUPAC4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1cc(Br)ccc1CBr
InChIInChI=1S/C8H5Br2F3O/c9-4-5-1-2-6(10)3-7(5)14-8(11,12)13/h1-3H,4H2
InChIKeyFDAOMROLPVEVGJ-UHFFFAOYSA-N
MW333.93 g/mol
LogP4.24
Rot. Bonds2

About 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene

4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene (PubChem CID 66622345) has the molecular formula C8H5Br2F3O and a molecular weight of 333.93 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene
PubChem CID66622345
Molecular FormulaC8H5Br2F3O
Molecular Weight333.93 g/mol
Exact Mass331.87
IUPAC Name4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1cc(Br)ccc1CBr
InChIInChI=1S/C8H5Br2F3O/c9-4-5-1-2-6(10)3-7(5)14-8(11,12)13/h1-3H,4H2
InChIKeyFDAOMROLPVEVGJ-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene (CID 66622345) is 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene is FC(F)(F)Oc1cc(Br)ccc1CBr.
What is the InChIKey of 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene?
The InChIKey is FDAOMROLPVEVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2F3O/c9-4-5-1-2-6(10)3-7(5)14-8(11,12)13/h1-3H,4H2.
What are the key properties of 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene?
4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene has a molecular weight of 333.93 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 66622345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).