1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene

C15H12BrF3O — CID 155933283

IUPAC1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene
SMILESCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrF3O/c1-10(11-2-6-13(16)7-3-11)20-14-8-4-12(5-9-14)15(17,18)19/h2-10H,1H3
InChIKeyHTMFEHINYZKXAZ-UHFFFAOYSA-N
MW345.16 g/mol
LogP5.61
Rot. Bonds3

About 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene

1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene (PubChem CID 155933283) has the molecular formula C15H12BrF3O and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene
PubChem CID155933283
Molecular FormulaC15H12BrF3O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene
SMILESCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrF3O/c1-10(11-2-6-13(16)7-3-11)20-14-8-4-12(5-9-14)15(17,18)19/h2-10H,1H3
InChIKeyHTMFEHINYZKXAZ-UHFFFAOYSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.16
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene?
The IUPAC name of 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene (CID 155933283) is 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene?
The canonical SMILES for 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene is CC(Oc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene?
The InChIKey is HTMFEHINYZKXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O/c1-10(11-2-6-13(16)7-3-11)20-14-8-4-12(5-9-14)15(17,18)19/h2-10H,1H3.
What are the key properties of 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene?
1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene has a molecular weight of 345.16 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]benzene is sourced from PubChem (CID 155933283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).