tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate

C19H26F3NO5S — CID 86719526

IUPACtert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)12-27-15-8-4-13(5-9-15)23-14-6-10-16(11-7-14)29(25,26)19(20,21)22/h6-7,10-11,13,15,23H,4-5,8-9,12H2,1-3H3
InChIKeyNYMZADGLSRQOCS-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate

tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate (PubChem CID 86719526) has the molecular formula C19H26F3NO5S and a molecular weight of 437.48 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate
PubChem CID86719526
Molecular FormulaC19H26F3NO5S
Molecular Weight437.48 g/mol
Exact Mass437.15
IUPAC Nametert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)12-27-15-8-4-13(5-9-15)23-14-6-10-16(11-7-14)29(25,26)19(20,21)22/h6-7,10-11,13,15,23H,4-5,8-9,12H2,1-3H3
InChIKeyNYMZADGLSRQOCS-UHFFFAOYSA-N
XLogP4.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate?
The IUPAC name of tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate (CID 86719526) is tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate is CC(C)(C)OC(=O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate?
The InChIKey is NYMZADGLSRQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)12-27-15-8-4-13(5-9-15)23-14-6-10-16(11-7-14)29(25,26)19(20,21)22/h6-7,10-11,13,15,23H,4-5,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate?
tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate has a molecular weight of 437.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetate is sourced from PubChem (CID 86719526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).