tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate

C15H16ClF3N2O2 — CID 11337014

IUPACtert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H16ClF3N2O2/c1-14(2,3)23-13(22)8-21(9-15(17,18)19)11-5-4-10(7-20)12(16)6-11/h4-6H,8-9H2,1-3H3
InChIKeyYMVOZFAAHLTMFJ-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate

tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate (PubChem CID 11337014) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate
PubChem CID11337014
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Nametert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H16ClF3N2O2/c1-14(2,3)23-13(22)8-21(9-15(17,18)19)11-5-4-10(7-20)12(16)6-11/h4-6H,8-9H2,1-3H3
InChIKeyYMVOZFAAHLTMFJ-UHFFFAOYSA-N
XLogP3.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate (CID 11337014) is tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate is CC(C)(C)OC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
The InChIKey is YMVOZFAAHLTMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2/c1-14(2,3)23-13(22)8-21(9-15(17,18)19)11-5-4-10(7-20)12(16)6-11/h4-6H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate has a molecular weight of 348.75 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetate is sourced from PubChem (CID 11337014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).