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

C16H18ClF3N2O2 — CID 11152689

IUPACtert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H18ClF3N2O2/c1-10(14(23)24-15(2,3)4)22(9-16(18,19)20)12-6-5-11(8-21)13(17)7-12/h5-7,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyASVHEXRLSRTVCE-JTQLQIEISA-N
MW362.78 g/mol
LogP4.31
Rot. Bonds4

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

tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate (PubChem CID 11152689) has the molecular formula C16H18ClF3N2O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate
PubChem CID11152689
Molecular FormulaC16H18ClF3N2O2
Molecular Weight362.78 g/mol
Exact Mass362.10
IUPAC Nametert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H18ClF3N2O2/c1-10(14(23)24-15(2,3)4)22(9-16(18,19)20)12-6-5-11(8-21)13(17)7-12/h5-7,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyASVHEXRLSRTVCE-JTQLQIEISA-N
XLogP4.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate (CID 11152689) is tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate is C[C@@H](C(=O)OC(C)(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate?
The InChIKey is ASVHEXRLSRTVCE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18ClF3N2O2/c1-10(14(23)24-15(2,3)4)22(9-16(18,19)20)12-6-5-11(8-21)13(17)7-12/h5-7,10H,9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate?
tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate has a molecular weight of 362.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoate is sourced from PubChem (CID 11152689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).