tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate

C21H21F2NO4 — CID 59029264

IUPACtert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
SMILESCC(=O)c1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C21H21F2NO4/c1-13(25)14-7-5-8-15(11-14)24(12-18(26)28-21(2,3)4)20(27)19-16(22)9-6-10-17(19)23/h5-11H,12H2,1-4H3
InChIKeyZSRMQFFIKYRYON-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate

tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate (PubChem CID 59029264) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
PubChem CID59029264
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Nametert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
SMILESCC(=O)c1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C21H21F2NO4/c1-13(25)14-7-5-8-15(11-14)24(12-18(26)28-21(2,3)4)20(27)19-16(22)9-6-10-17(19)23/h5-11H,12H2,1-4H3
InChIKeyZSRMQFFIKYRYON-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate?
The IUPAC name of tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate (CID 59029264) is tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate.
What is the SMILES notation for tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate?
The canonical SMILES for tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate is CC(=O)c1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cccc2F)c1.
What is the InChIKey of tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate?
The InChIKey is ZSRMQFFIKYRYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-13(25)14-7-5-8-15(11-14)24(12-18(26)28-21(2,3)4)20(27)19-16(22)9-6-10-17(19)23/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate?
tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate has a molecular weight of 389.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate is sourced from PubChem (CID 59029264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).