1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene

C13H7BrClF3 — CID 91204099

IUPAC1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cccc(-c2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H7BrClF3/c14-12-5-4-10(15)7-11(12)8-2-1-3-9(6-8)13(16,17)18/h1-7H
InChIKeyJLLSIZWMKSVGLP-UHFFFAOYSA-N
MW335.55 g/mol
LogP5.79
Rot. Bonds1

About 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene

1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 91204099) has the molecular formula C13H7BrClF3 and a molecular weight of 335.55 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene
PubChem CID91204099
Molecular FormulaC13H7BrClF3
Molecular Weight335.55 g/mol
Exact Mass333.94
IUPAC Name1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cccc(-c2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H7BrClF3/c14-12-5-4-10(15)7-11(12)8-2-1-3-9(6-8)13(16,17)18/h1-7H
InChIKeyJLLSIZWMKSVGLP-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene (CID 91204099) is 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene is FC(F)(F)c1cccc(-c2cc(Cl)ccc2Br)c1.
What is the InChIKey of 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is JLLSIZWMKSVGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3/c14-12-5-4-10(15)7-11(12)8-2-1-3-9(6-8)13(16,17)18/h1-7H.
What are the key properties of 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene?
1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 335.55 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 91204099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).