tert-butyl 2-(4-bromo-2-fluoroanilino)acetate

C12H15BrFNO2 — CID 60679377

IUPACtert-butyl 2-(4-bromo-2-fluoroanilino)acetate
SMILESCC(C)(C)OC(=O)CNc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,7H2,1-3H3
InChIKeyLMVXHWPVUDQNFX-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 2-(4-bromo-2-fluoroanilino)acetate

tert-butyl 2-(4-bromo-2-fluoroanilino)acetate (PubChem CID 60679377) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-2-fluoroanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-2-fluoroanilino)acetate
PubChem CID60679377
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nametert-butyl 2-(4-bromo-2-fluoroanilino)acetate
SMILESCC(C)(C)OC(=O)CNc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,7H2,1-3H3
InChIKeyLMVXHWPVUDQNFX-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-2-fluoroanilino)acetate?
The IUPAC name of tert-butyl 2-(4-bromo-2-fluoroanilino)acetate (CID 60679377) is tert-butyl 2-(4-bromo-2-fluoroanilino)acetate.
What is the SMILES notation for tert-butyl 2-(4-bromo-2-fluoroanilino)acetate?
The canonical SMILES for tert-butyl 2-(4-bromo-2-fluoroanilino)acetate is CC(C)(C)OC(=O)CNc1ccc(Br)cc1F.
What is the InChIKey of tert-butyl 2-(4-bromo-2-fluoroanilino)acetate?
The InChIKey is LMVXHWPVUDQNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-2-fluoroanilino)acetate?
tert-butyl 2-(4-bromo-2-fluoroanilino)acetate has a molecular weight of 304.16 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-2-fluoroanilino)acetate is sourced from PubChem (CID 60679377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).