4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene

C17H16BrF3O — CID 18761567

IUPAC4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene
SMILESCC(C)(C)c1ccc(Br)cc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16BrF3O/c1-16(2,3)12-9-8-11(18)10-15(12)22-14-7-5-4-6-13(14)17(19,20)21/h4-10H,1-3H3
InChIKeyOMHBHJWGGCPEGU-UHFFFAOYSA-N
MW373.21 g/mol
LogP6.56
Rot. Bonds2

About 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene

4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene (PubChem CID 18761567) has the molecular formula C17H16BrF3O and a molecular weight of 373.21 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene
PubChem CID18761567
Molecular FormulaC17H16BrF3O
Molecular Weight373.21 g/mol
Exact Mass372.03
IUPAC Name4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene
SMILESCC(C)(C)c1ccc(Br)cc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16BrF3O/c1-16(2,3)12-9-8-11(18)10-15(12)22-14-7-5-4-6-13(14)17(19,20)21/h4-10H,1-3H3
InChIKeyOMHBHJWGGCPEGU-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.21
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene (CID 18761567) is 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene is CC(C)(C)c1ccc(Br)cc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene?
The InChIKey is OMHBHJWGGCPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3O/c1-16(2,3)12-9-8-11(18)10-15(12)22-14-7-5-4-6-13(14)17(19,20)21/h4-10H,1-3H3.
What are the key properties of 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene?
4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene has a molecular weight of 373.21 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 18761567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).