2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene

C13H6BrClF4 — CID 63430505

IUPAC2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene
SMILESFc1cc(Br)cc(C(Cl)c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C13H6BrClF4/c14-7-1-6(2-8(16)3-7)13(15)12-10(18)4-9(17)5-11(12)19/h1-5,13H
InChIKeyGEEOOEBTNDCJSD-UHFFFAOYSA-N
MW353.54 g/mol
LogP5.33
Rot. Bonds2

About 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene

2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene (PubChem CID 63430505) has the molecular formula C13H6BrClF4 and a molecular weight of 353.54 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene
PubChem CID63430505
Molecular FormulaC13H6BrClF4
Molecular Weight353.54 g/mol
Exact Mass351.93
IUPAC Name2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene
SMILESFc1cc(Br)cc(C(Cl)c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C13H6BrClF4/c14-7-1-6(2-8(16)3-7)13(15)12-10(18)4-9(17)5-11(12)19/h1-5,13H
InChIKeyGEEOOEBTNDCJSD-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.54
LogP ≤ 55.33
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-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene (CID 63430505) is 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene is Fc1cc(Br)cc(C(Cl)c2c(F)cc(F)cc2F)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The InChIKey is GEEOOEBTNDCJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF4/c14-7-1-6(2-8(16)3-7)13(15)12-10(18)4-9(17)5-11(12)19/h1-5,13H.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene?
2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene has a molecular weight of 353.54 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 63430505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).