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

C8H5BrClF3 — CID 3714672

IUPAC1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)cc(CBr)c1
InChIInChI=1S/C8H5BrClF3/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
InChIKeyDWXPOGQMJSSFCZ-UHFFFAOYSA-N
MW273.48 g/mol
LogP4.25
Rot. Bonds1

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

1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene (PubChem CID 3714672) has the molecular formula C8H5BrClF3 and a molecular weight of 273.48 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
PubChem CID3714672
Molecular FormulaC8H5BrClF3
Molecular Weight273.48 g/mol
Exact Mass271.92
IUPAC Name1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)cc(CBr)c1
InChIInChI=1S/C8H5BrClF3/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
InChIKeyDWXPOGQMJSSFCZ-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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-chloro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene (CID 3714672) is 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene is FC(F)(F)c1cc(Cl)cc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene?
The InChIKey is DWXPOGQMJSSFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3/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-chloro-5-(trifluoromethyl)benzene?
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene has a molecular weight of 273.48 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 3714672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).