1-bromo-4-[4-(trifluoromethyl)phenyl]benzene

C13H8BrF3 — CID 12712349

IUPAC1-bromo-4-[4-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrF3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17/h1-8H
InChIKeyKLTJNRREHHZLKL-UHFFFAOYSA-N
MW301.11 g/mol
LogP5.13
Rot. Bonds1

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

1-bromo-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 12712349) has the molecular formula C13H8BrF3 and a molecular weight of 301.11 g/mol. Its IUPAC name is 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID12712349
Molecular FormulaC13H8BrF3
Molecular Weight301.11 g/mol
Exact Mass299.98
IUPAC Name1-bromo-4-[4-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrF3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17/h1-8H
InChIKeyKLTJNRREHHZLKL-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.11
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene (CID 12712349) is 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene is FC(F)(F)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is KLTJNRREHHZLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17/h1-8H.
What are the key properties of 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene?
1-bromo-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 301.11 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 12712349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).