tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate

C20H21F4NO5S — CID 68618549

IUPACtert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H21F4NO5S/c1-19(2,3)30-18(26)12-25(31(4,27)28)14-8-9-16(17(21)11-14)13-6-5-7-15(10-13)29-20(22,23)24/h5-11H,12H2,1-4H3
InChIKeyNYSCGJDHEFNNIQ-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.50
Rot. Bonds6

About tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate

tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate (PubChem CID 68618549) has the molecular formula C20H21F4NO5S and a molecular weight of 463.45 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate
PubChem CID68618549
Molecular FormulaC20H21F4NO5S
Molecular Weight463.45 g/mol
Exact Mass463.11
IUPAC Nametert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H21F4NO5S/c1-19(2,3)30-18(26)12-25(31(4,27)28)14-8-9-16(17(21)11-14)13-6-5-7-15(10-13)29-20(22,23)24/h5-11H,12H2,1-4H3
InChIKeyNYSCGJDHEFNNIQ-UHFFFAOYSA-N
XLogP4.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate?
The IUPAC name of tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate (CID 68618549) is tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate is CC(C)(C)OC(=O)CN(c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate?
The InChIKey is NYSCGJDHEFNNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO5S/c1-19(2,3)30-18(26)12-25(31(4,27)28)14-8-9-16(17(21)11-14)13-6-5-7-15(10-13)29-20(22,23)24/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate?
tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate has a molecular weight of 463.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate is sourced from PubChem (CID 68618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).