methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate

C14H12F6N2O2 — CID 11772599

IUPACmethyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)[C@H](C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N2O2/c1-8(12(23)24-2)22(7-13(15,16)17)10-4-3-9(6-21)11(5-10)14(18,19)20/h3-5,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyZJHDDNUFOMXEEH-QMMMGPOBSA-N
MW354.25 g/mol
LogP3.51
Rot. Bonds4

About methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate

methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate (PubChem CID 11772599) has the molecular formula C14H12F6N2O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
PubChem CID11772599
Molecular FormulaC14H12F6N2O2
Molecular Weight354.25 g/mol
Exact Mass354.08
IUPAC Namemethyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)[C@H](C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N2O2/c1-8(12(23)24-2)22(7-13(15,16)17)10-4-3-9(6-21)11(5-10)14(18,19)20/h3-5,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyZJHDDNUFOMXEEH-QMMMGPOBSA-N
XLogP3.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate (CID 11772599) is methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate is COC(=O)[C@H](C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate?
The InChIKey is ZJHDDNUFOMXEEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12F6N2O2/c1-8(12(23)24-2)22(7-13(15,16)17)10-4-3-9(6-21)11(5-10)14(18,19)20/h3-5,8H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate?
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate has a molecular weight of 354.25 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 11772599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).