(2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid

C16H23F3O5Si — CID 124672506

IUPAC(2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
SMILESC[Si](C)(C)CCOCO[C@H](C(=O)O)c1ccc(OCC(F)F)cc1F
InChIInChI=1S/C16H23F3O5Si/c1-25(2,3)7-6-22-10-24-15(16(20)21)12-5-4-11(8-13(12)17)23-9-14(18)19/h4-5,8,14-15H,6-7,9-10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyJFHXJUTZMDGJOY-HNNXBMFYSA-N
MW380.44 g/mol
LogP3.92
Rot. Bonds11

About (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid

(2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid (PubChem CID 124672506) has the molecular formula C16H23F3O5Si and a molecular weight of 380.44 g/mol. Its IUPAC name is (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
PubChem CID124672506
Molecular FormulaC16H23F3O5Si
Molecular Weight380.44 g/mol
Exact Mass380.13
IUPAC Name(2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
SMILESC[Si](C)(C)CCOCO[C@H](C(=O)O)c1ccc(OCC(F)F)cc1F
InChIInChI=1S/C16H23F3O5Si/c1-25(2,3)7-6-22-10-24-15(16(20)21)12-5-4-11(8-13(12)17)23-9-14(18)19/h4-5,8,14-15H,6-7,9-10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyJFHXJUTZMDGJOY-HNNXBMFYSA-N
XLogP3.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
CID 88592938
2-amino-2-(4-ethoxy-2-fluorophenyl)acetic acid
CID 84679537
1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
1-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-3-methoxypropan-2-ol
CID 107718953
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
2-chloro-3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107171030
3-(4-chloro-3-fluorophenoxy)-2-ethoxypropanoic acid
CID 82727545
2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
CID 57255635
2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid
CID 151482458
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
2-fluoro-3-(4-fluorophenoxy)propanoic acid
CID 105454089
2-bromo-4-(2,2-difluoroethoxy)-1-fluorobenzene
CID 83231769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
The IUPAC name of (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid (CID 124672506) is (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid.
What is the SMILES notation for (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
The canonical SMILES for (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid is C[Si](C)(C)CCOCO[C@H](C(=O)O)c1ccc(OCC(F)F)cc1F.
What is the InChIKey of (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
The InChIKey is JFHXJUTZMDGJOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23F3O5Si/c1-25(2,3)7-6-22-10-24-15(16(20)21)12-5-4-11(8-13(12)17)23-9-14(18)19/h4-5,8,14-15H,6-7,9-10H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
(2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid has a molecular weight of 380.44 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-2-(2-trimethylsilylethoxymethoxy)acetic acid is sourced from PubChem (CID 124672506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).