tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate

C27H24ClF4NO3 — CID 59593400

About tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate

tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate (PubChem CID 59593400) has the molecular formula C27H24ClF4NO3 and a molecular weight of 521.94 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate
• PubChem CID: 59593400
• Molecular Formula: C27H24ClF4NO3
• Molecular Weight: 521.94 g/mol
• Exact Mass: 521.14
• IUPAC Name: tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate
• SMILES: CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(C(C)(F)F)c(Cl)c2)c1
• InChI: InChI=1S/C27H24ClF4NO3/c1-26(2,3)36-23(34)15-33(25(35)24-21(29)9-6-10-22(24)30)18-8-5-7-16(13-18)17-11-12-19(20(28)14-17)27(4,31)32/h5-14H,15H2,1-4H3
• InChIKey: LCGJNFAPOBLPEJ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.94
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate?

The IUPAC name of tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate (CID 59593400) is tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate.

What is the SMILES notation for tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate?

The canonical SMILES for tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(C(C)(F)F)c(Cl)c2)c1.

What is the InChIKey of tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate?

The InChIKey is LCGJNFAPOBLPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4NO3/c1-26(2,3)36-23(34)15-33(25(35)24-21(29)9-6-10-22(24)30)18-8-5-7-16(13-18)17-11-12-19(20(28)14-17)27(4,31)32/h5-14H,15H2,1-4H3.

What are the key properties of tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate?

tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate has a molecular weight of 521.94 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate is sourced from PubChem (CID 59593400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).