ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate

C13H16F3NO2 — CID 146167852

IUPACethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate
SMILESCCOC(=O)C[C@@H](Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-3-19-12(18)8-11(13(14,15)16)17-10-6-4-9(2)5-7-10/h4-7,11,17H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyCNQLKROBJVCJHY-LLVKDONJSA-N
MW275.27 g/mol
LogP3.29
Rot. Bonds5

About ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate

ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate (PubChem CID 146167852) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate
PubChem CID146167852
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate
SMILESCCOC(=O)C[C@@H](Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-3-19-12(18)8-11(13(14,15)16)17-10-6-4-9(2)5-7-10/h4-7,11,17H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyCNQLKROBJVCJHY-LLVKDONJSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate?
The IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate (CID 146167852) is ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate.
What is the SMILES notation for ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate?
The canonical SMILES for ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate is CCOC(=O)C[C@@H](Nc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate?
The InChIKey is CNQLKROBJVCJHY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-19-12(18)8-11(13(14,15)16)17-10-6-4-9(2)5-7-10/h4-7,11,17H,3,8H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate?
ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate has a molecular weight of 275.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate is sourced from PubChem (CID 146167852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).