tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate

C18H16BrF3O2 — CID 126668871

IUPACtert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Br)cc1
InChIInChI=1S/C18H16BrF3O2/c1-17(2,3)24-16(23)12-6-4-11(5-7-12)14-10-13(18(20,21)22)8-9-15(14)19/h4-10H,1-3H3
InChIKeyVLMDGBRNWZEYNQ-UHFFFAOYSA-N
MW401.22 g/mol
LogP6.09
Rot. Bonds2

About tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate

tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 126668871) has the molecular formula C18H16BrF3O2 and a molecular weight of 401.22 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate
PubChem CID126668871
Molecular FormulaC18H16BrF3O2
Molecular Weight401.22 g/mol
Exact Mass400.03
IUPAC Nametert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Br)cc1
InChIInChI=1S/C18H16BrF3O2/c1-17(2,3)24-16(23)12-6-4-11(5-7-12)14-10-13(18(20,21)22)8-9-15(14)19/h4-10H,1-3H3
InChIKeyVLMDGBRNWZEYNQ-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.22
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate (CID 126668871) is tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Br)cc1.
What is the InChIKey of tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is VLMDGBRNWZEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3O2/c1-17(2,3)24-16(23)12-6-4-11(5-7-12)14-10-13(18(20,21)22)8-9-15(14)19/h4-10H,1-3H3.
What are the key properties of tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate?
tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 401.22 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 126668871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).