tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate

C20H19F4NO4 — CID 59029315

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H19F4NO4/c1-20(2,3)29-16(26)11-25(12-6-4-7-13(10-12)28-19(23)24)18(27)17-14(21)8-5-9-15(17)22/h4-10,19H,11H2,1-3H3
InChIKeyVNROUBRZQWNTRT-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate (PubChem CID 59029315) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
PubChem CID59029315
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H19F4NO4/c1-20(2,3)29-16(26)11-25(12-6-4-7-13(10-12)28-19(23)24)18(27)17-14(21)8-5-9-15(17)22/h4-10,19H,11H2,1-3H3
InChIKeyVNROUBRZQWNTRT-UHFFFAOYSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
CID 59029264
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
CID 59593408
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
CID 59029180
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
CID 59029218
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029323
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(1,3-oxazol-5-yl)anilino]acetate
CID 59029303
tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59593400
tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029392
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029205
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
CID 59029243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate (CID 59029315) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OC(F)F)c1.
What is the InChIKey of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate?
The InChIKey is VNROUBRZQWNTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-20(2,3)29-16(26)11-25(12-6-4-7-13(10-12)28-19(23)24)18(27)17-14(21)8-5-9-15(17)22/h4-10,19H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate has a molecular weight of 413.37 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate is sourced from PubChem (CID 59029315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).