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

C17H21F3N2O2 — CID 11163668

IUPACtert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate
SMILESCCCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c1-5-8-22(11-15(23)24-16(2,3)4)13-7-6-12(10-21)14(9-13)17(18,19)20/h6-7,9H,5,8,11H2,1-4H3
InChIKeyQOTAWTZICXLCRQ-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.14
Rot. Bonds5

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

tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate (PubChem CID 11163668) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate
PubChem CID11163668
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Nametert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate
SMILESCCCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c1-5-8-22(11-15(23)24-16(2,3)4)13-7-6-12(10-21)14(9-13)17(18,19)20/h6-7,9H,5,8,11H2,1-4H3
InChIKeyQOTAWTZICXLCRQ-UHFFFAOYSA-N
XLogP4.14
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.14
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-propyl-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate (CID 11163668) is tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate is CCCN(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-propyl-3-(trifluoromethyl)anilino]acetate?
The InChIKey is QOTAWTZICXLCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-5-8-22(11-15(23)24-16(2,3)4)13-7-6-12(10-21)14(9-13)17(18,19)20/h6-7,9H,5,8,11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate?
tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate has a molecular weight of 342.36 g/mol, XLogP of 4.14, 5 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-propyl-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 11163668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).