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

C17H20ClF3N2O2 — CID 11485715

IUPACtert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H20ClF3N2O2/c1-5-14(15(24)25-16(2,3)4)23(10-17(19,20)21)12-7-6-11(9-22)13(18)8-12/h6-8,14H,5,10H2,1-4H3
InChIKeyCSOJRMXWNWBXMP-UHFFFAOYSA-N
MW376.81 g/mol
LogP4.70
Rot. Bonds5

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

tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate (PubChem CID 11485715) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate
PubChem CID11485715
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Nametert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H20ClF3N2O2/c1-5-14(15(24)25-16(2,3)4)23(10-17(19,20)21)12-7-6-11(9-22)13(18)8-12/h6-8,14H,5,10H2,1-4H3
InChIKeyCSOJRMXWNWBXMP-UHFFFAOYSA-N
XLogP4.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 54.70
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]butanoate?
The IUPAC name of tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate (CID 11485715) is tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate.
What is the SMILES notation for tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate?
The canonical SMILES for tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate is CCC(C(=O)OC(C)(C)C)N(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]butanoate?
The InChIKey is CSOJRMXWNWBXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O2/c1-5-14(15(24)25-16(2,3)4)23(10-17(19,20)21)12-7-6-11(9-22)13(18)8-12/h6-8,14H,5,10H2,1-4H3.
What are the key properties of tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate?
tert-butyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate has a molecular weight of 376.81 g/mol, XLogP of 4.70, 5 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]butanoate is sourced from PubChem (CID 11485715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).