tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate

C16H19F3N2O2 — CID 11186486

IUPACtert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate
SMILESCCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2/c1-5-21(10-14(22)23-15(2,3)4)12-7-6-11(9-20)13(8-12)16(17,18)19/h6-8H,5,10H2,1-4H3
InChIKeyVMRATIJSHRCRCS-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate

tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate (PubChem CID 11186486) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate
PubChem CID11186486
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate
SMILESCCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2/c1-5-21(10-14(22)23-15(2,3)4)12-7-6-11(9-20)13(8-12)16(17,18)19/h6-8H,5,10H2,1-4H3
InChIKeyVMRATIJSHRCRCS-UHFFFAOYSA-N
XLogP3.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate (CID 11186486) is tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate is CCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate?
The InChIKey is VMRATIJSHRCRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-5-21(10-14(22)23-15(2,3)4)12-7-6-11(9-20)13(8-12)16(17,18)19/h6-8H,5,10H2,1-4H3.
What are the key properties of tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate?
tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate has a molecular weight of 328.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 11186486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).