tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate

C14H14BrF6NO2 — CID 86643354

IUPACtert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H14BrF6NO2/c1-12(2,3)24-10(23)6-22-7-4-8(13(16,17)18)11(15)9(5-7)14(19,20)21/h4-5,22H,6H2,1-3H3
InChIKeyXBGKRLHBRDHMGB-UHFFFAOYSA-N
MW422.16 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate

tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate (PubChem CID 86643354) has the molecular formula C14H14BrF6NO2 and a molecular weight of 422.16 g/mol. Its IUPAC name is tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate
PubChem CID86643354
Molecular FormulaC14H14BrF6NO2
Molecular Weight422.16 g/mol
Exact Mass421.01
IUPAC Nametert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H14BrF6NO2/c1-12(2,3)24-10(23)6-22-7-4-8(13(16,17)18)11(15)9(5-7)14(19,20)21/h4-5,22H,6H2,1-3H3
InChIKeyXBGKRLHBRDHMGB-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.16
LogP ≤ 55.24
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-3,5-bis(trifluoromethyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate (CID 86643354) is tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate is CC(C)(C)OC(=O)CNc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate?
The InChIKey is XBGKRLHBRDHMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF6NO2/c1-12(2,3)24-10(23)6-22-7-4-8(13(16,17)18)11(15)9(5-7)14(19,20)21/h4-5,22H,6H2,1-3H3.
What are the key properties of tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate?
tert-butyl 2-[4-bromo-3,5-bis(trifluoromethyl)anilino]acetate has a molecular weight of 422.16 g/mol, XLogP of 5.24, 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-3,5-bis(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 86643354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).