tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate

C19H18F3NO4 — CID 11428965

IUPACtert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(O)c1
InChIInChI=1S/C19H18F3NO4/c1-19(2,3)27-16(25)10-23(12-5-4-6-13(24)9-12)18(26)17-14(21)7-11(20)8-15(17)22/h4-9,24H,10H2,1-3H3
InChIKeyZZNYQIPEUUYRNX-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate

tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate (PubChem CID 11428965) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
PubChem CID11428965
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Nametert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(O)c1
InChIInChI=1S/C19H18F3NO4/c1-19(2,3)27-16(25)10-23(12-5-4-6-13(24)9-12)18(26)17-14(21)7-11(20)8-15(17)22/h4-9,24H,10H2,1-3H3
InChIKeyZZNYQIPEUUYRNX-UHFFFAOYSA-N
XLogP3.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
The IUPAC name of tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate (CID 11428965) is tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate.
What is the SMILES notation for tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
The canonical SMILES for tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(O)c1.
What is the InChIKey of tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
The InChIKey is ZZNYQIPEUUYRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-19(2,3)27-16(25)10-23(12-5-4-6-13(24)9-12)18(26)17-14(21)7-11(20)8-15(17)22/h4-9,24H,10H2,1-3H3.
What are the key properties of tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate has a molecular weight of 381.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate is sourced from PubChem (CID 11428965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).