tert-butyl 3-bromo-4-(trifluoromethyl)benzoate

C12H12BrF3O2 — CID 155289042

IUPACtert-butyl 3-bromo-4-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O2/c1-11(2,3)18-10(17)7-4-5-8(9(13)6-7)12(14,15)16/h4-6H,1-3H3
InChIKeyAXKAGDMEHOGFPW-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl 3-bromo-4-(trifluoromethyl)benzoate

tert-butyl 3-bromo-4-(trifluoromethyl)benzoate (PubChem CID 155289042) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-(trifluoromethyl)benzoate
PubChem CID155289042
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Nametert-butyl 3-bromo-4-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O2/c1-11(2,3)18-10(17)7-4-5-8(9(13)6-7)12(14,15)16/h4-6H,1-3H3
InChIKeyAXKAGDMEHOGFPW-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3-tert-butyl-4-hydroxybenzoate
CID 86036715
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 19852409
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
CID 133057270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 3-bromo-4-(trifluoromethyl)benzoate (CID 155289042) is tert-butyl 3-bromo-4-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 3-bromo-4-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 3-bromo-4-(trifluoromethyl)benzoate is CC(C)(C)OC(=O)c1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of tert-butyl 3-bromo-4-(trifluoromethyl)benzoate?
The InChIKey is AXKAGDMEHOGFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-11(2,3)18-10(17)7-4-5-8(9(13)6-7)12(14,15)16/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-bromo-4-(trifluoromethyl)benzoate?
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate has a molecular weight of 325.12 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 155289042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).