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

C12H13F4NO2 — CID 146167905

IUPACethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate
SMILESCCOC(=O)C[C@@H](Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)7-10(12(14,15)16)17-9-5-3-8(13)4-6-9/h3-6,10,17H,2,7H2,1H3/t10-/m1/s1
InChIKeyLLALNWBUPUCKGU-SNVBAGLBSA-N
MW279.23 g/mol
LogP3.12
Rot. Bonds5

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

ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate (PubChem CID 146167905) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate
PubChem CID146167905
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Nameethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate
SMILESCCOC(=O)C[C@@H](Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)7-10(12(14,15)16)17-9-5-3-8(13)4-6-9/h3-6,10,17H,2,7H2,1H3/t10-/m1/s1
InChIKeyLLALNWBUPUCKGU-SNVBAGLBSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.12
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-fluoroanilino)butanoate?
The IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate (CID 146167905) is ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate.
What is the SMILES notation for ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate?
The canonical SMILES for ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate is CCOC(=O)C[C@@H](Nc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate?
The InChIKey is LLALNWBUPUCKGU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-2-19-11(18)7-10(12(14,15)16)17-9-5-3-8(13)4-6-9/h3-6,10,17H,2,7H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate?
ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate has a molecular weight of 279.23 g/mol, XLogP of 3.12, 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-fluoroanilino)butanoate is sourced from PubChem (CID 146167905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).