tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate

C21H22F3NO4 — CID 143091154

IUPACtert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate
SMILESCc1cccc(C(F)(F)F)c1C(=O)N(CC(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C21H22F3NO4/c1-13-7-5-10-16(21(22,23)24)18(13)19(28)25(12-17(27)29-20(2,3)4)14-8-6-9-15(26)11-14/h5-11,26H,12H2,1-4H3
InChIKeyRFIFAGXCRXRGLJ-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate

tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate (PubChem CID 143091154) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate
PubChem CID143091154
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Nametert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate
SMILESCc1cccc(C(F)(F)F)c1C(=O)N(CC(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C21H22F3NO4/c1-13-7-5-10-16(21(22,23)24)18(13)19(28)25(12-17(27)29-20(2,3)4)14-8-6-9-15(26)11-14/h5-11,26H,12H2,1-4H3
InChIKeyRFIFAGXCRXRGLJ-UHFFFAOYSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxyphenyl)-N-methyl-3-phenylbenzamide
CID 60198031
tert-butyl 2-(3-hydroxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
CID 11428965
[2-(N-acetyl-2-hydroxyanilino)acetyl] 2-[[3-(trifluoromethyl)benzoyl]amino]acetate
CID 56985273
tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate
CID 59029202
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate
CID 59029214
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2-hydroxyphenyl)anilino]acetate
CID 59029216
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-hydroxyphenyl)anilino]acetate
CID 59029227
tert-butyl 2-(N-(2-chloro-6-fluorobenzoyl)-3-hydroxyanilino)acetate
CID 59029274
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate
CID 59029336
tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029354
tert-butyl 2-(3-methoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
CID 59029385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate?
The IUPAC name of tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate (CID 143091154) is tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate.
What is the SMILES notation for tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate?
The canonical SMILES for tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate is Cc1cccc(C(F)(F)F)c1C(=O)N(CC(=O)OC(C)(C)C)c1cccc(O)c1.
What is the InChIKey of tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate?
The InChIKey is RFIFAGXCRXRGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-13-7-5-10-16(21(22,23)24)18(13)19(28)25(12-17(27)29-20(2,3)4)14-8-6-9-15(26)11-14/h5-11,26H,12H2,1-4H3.
What are the key properties of tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate?
tert-butyl 2-(3-hydroxy-N-[2-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate has a molecular weight of 409.40 g/mol, XLogP of 4.71, 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-methyl-6-(trifluoromethyl)benzoyl]anilino)acetate is sourced from PubChem (CID 143091154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).