bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid

C37H35Br3F6N2O7 — CID 167645441

IUPACbis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)CC#N.C[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)CC#N.C[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)O
InChIInChI=1S/2C13H12BrF2NO2.C11H11BrF2O3/c2*1-8(11(18)5-6-17)19-12-4-3-9(14)7-10(12)13(2,15)16;1-6(10(15)16)17-9-4-3-7(12)5-8(9)11(2,13)14/h2*3-4,7-8H,5H2,1-2H3;3-6H,1-2H3,(H,15,16)/t2*8-;6-/m000/s1
InChIKeyPUNAYKSTKGBQEU-IJBLNFMZSA-N
MW973.39 g/mol
LogP11.03
Rot. Bonds14

About bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid

bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid (PubChem CID 167645441) has the molecular formula C37H35Br3F6N2O7 and a molecular weight of 973.39 g/mol. Its IUPAC name is bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Namebis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid
PubChem CID167645441
Molecular FormulaC37H35Br3F6N2O7
Molecular Weight973.39 g/mol
Exact Mass969.99
IUPAC Namebis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)CC#N.C[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)CC#N.C[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)O
InChIInChI=1S/2C13H12BrF2NO2.C11H11BrF2O3/c2*1-8(11(18)5-6-17)19-12-4-3-9(14)7-10(12)13(2,15)16;1-6(10(15)16)17-9-4-3-7(12)5-8(9)11(2,13)14/h2*3-4,7-8H,5H2,1-2H3;3-6H,1-2H3,(H,15,16)/t2*8-;6-/m000/s1
InChIKeyPUNAYKSTKGBQEU-IJBLNFMZSA-N
XLogP11.03
TPSA146.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.39
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid?
The IUPAC name of bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid (CID 167645441) is bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid.
What is the SMILES notation for bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid?
The canonical SMILES for bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid is C[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)CC#N.C[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)CC#N.C[C@H](Oc1ccc(Br)cc1C(C)(F)F)C(=O)O.
What is the InChIKey of bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid?
The InChIKey is PUNAYKSTKGBQEU-IJBLNFMZSA-N. The full InChI is InChI=1S/2C13H12BrF2NO2.C11H11BrF2O3/c2*1-8(11(18)5-6-17)19-12-4-3-9(14)7-10(12)13(2,15)16;1-6(10(15)16)17-9-4-3-7(12)5-8(9)11(2,13)14/h2*3-4,7-8H,5H2,1-2H3;3-6H,1-2H3,(H,15,16)/t2*8-;6-/m000/s1.
What are the key properties of bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid?
bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid has a molecular weight of 973.39 g/mol, XLogP of 11.03, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid is sourced from PubChem (CID 167645441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).