ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate

C16H20BrF4NO2 — CID 25228439

IUPACethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H20BrF4NO2/c1-4-24-14(23)12(9-15(2,3)18)22-13(16(19,20)21)10-5-7-11(17)8-6-10/h5-8,12-13,22H,4,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyZFUJLPRXMMHUGN-STQMWFEESA-N
MW414.24 g/mol
LogP4.71
Rot. Bonds7

About ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate

ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate (PubChem CID 25228439) has the molecular formula C16H20BrF4NO2 and a molecular weight of 414.24 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate
PubChem CID25228439
Molecular FormulaC16H20BrF4NO2
Molecular Weight414.24 g/mol
Exact Mass413.06
IUPAC Nameethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H20BrF4NO2/c1-4-24-14(23)12(9-15(2,3)18)22-13(16(19,20)21)10-5-7-11(17)8-6-10/h5-8,12-13,22H,4,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyZFUJLPRXMMHUGN-STQMWFEESA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate (CID 25228439) is ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate is CCOC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate?
The InChIKey is ZFUJLPRXMMHUGN-STQMWFEESA-N. The full InChI is InChI=1S/C16H20BrF4NO2/c1-4-24-14(23)12(9-15(2,3)18)22-13(16(19,20)21)10-5-7-11(17)8-6-10/h5-8,12-13,22H,4,9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate?
ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate has a molecular weight of 414.24 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoate is sourced from PubChem (CID 25228439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).