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

C18H16BrF3O2 — CID 122685970

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

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

tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 122685970) has the molecular formula C18H16BrF3O2 and a molecular weight of 401.22 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID122685970
Molecular FormulaC18H16BrF3O2
Molecular Weight401.22 g/mol
Exact Mass400.03
IUPAC Nametert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16BrF3O2/c1-17(2,3)24-16(23)14-9-8-13(19)10-15(14)11-4-6-12(7-5-11)18(20,21)22/h4-10H,1-3H3
InChIKeyHBUXASBIQASETG-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate (CID 122685970) is tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(Br)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is HBUXASBIQASETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3O2/c1-17(2,3)24-16(23)14-9-8-13(19)10-15(14)11-4-6-12(7-5-11)18(20,21)22/h4-10H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate?
tert-butyl 4-bromo-2-[4-(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-bromo-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 122685970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).