tert-butyl 4-(trifluoromethyl)benzoate

C12H13F3O2 — CID 10705564

IUPACtert-butyl 4-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-11(2,3)17-10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3
InChIKeyPIEAJQRJRYBARO-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl 4-(trifluoromethyl)benzoate

tert-butyl 4-(trifluoromethyl)benzoate (PubChem CID 10705564) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethyl)benzoate
PubChem CID10705564
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nametert-butyl 4-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-11(2,3)17-10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3
InChIKeyPIEAJQRJRYBARO-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl Benzoate
CID 2345
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
P-Toluic Acid
CID 7470
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
tert-Butyl peroxybenzoate
CID 11966
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 4-(trifluoromethyl)benzoate (CID 10705564) is tert-butyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 4-(trifluoromethyl)benzoate is CC(C)(C)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-(trifluoromethyl)benzoate?
The InChIKey is PIEAJQRJRYBARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-11(2,3)17-10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethyl)benzoate?
tert-butyl 4-(trifluoromethyl)benzoate has a molecular weight of 246.23 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 10705564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).