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

C17H18F6N2O2 — CID 11749814

IUPACtert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H18F6N2O2/c1-15(2,3)27-14(26)10-25(7-6-16(18,19)20)12-5-4-11(9-24)13(8-12)17(21,22)23/h4-5,8H,6-7,10H2,1-3H3
InChIKeyXSVUFCKWQFXULD-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.68
Rot. Bonds5

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

tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate (PubChem CID 11749814) has the molecular formula C17H18F6N2O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
PubChem CID11749814
Molecular FormulaC17H18F6N2O2
Molecular Weight396.33 g/mol
Exact Mass396.13
IUPAC Nametert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H18F6N2O2/c1-15(2,3)27-14(26)10-25(7-6-16(18,19)20)12-5-4-11(9-24)13(8-12)17(21,22)23/h4-5,8H,6-7,10H2,1-3H3
InChIKeyXSVUFCKWQFXULD-UHFFFAOYSA-N
XLogP4.68
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate (CID 11749814) is tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate is CC(C)(C)OC(=O)CN(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate?
The InChIKey is XSVUFCKWQFXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O2/c1-15(2,3)27-14(26)10-25(7-6-16(18,19)20)12-5-4-11(9-24)13(8-12)17(21,22)23/h4-5,8H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate?
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate has a molecular weight of 396.33 g/mol, XLogP of 4.68, 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-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate is sourced from PubChem (CID 11749814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).