(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid

C14H15F3O3 — CID 155744379

IUPAC(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid
SMILESC=Cc1cc(C(F)(F)CC)c(O[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C14H15F3O3/c1-4-9-6-10(14(16,17)5-2)12(7-11(9)15)20-8(3)13(18)19/h4,6-8H,1,5H2,2-3H3,(H,18,19)/t8-/m0/s1
InChIKeyHWXNSAQVBKNAQK-QMMMGPOBSA-N
MW288.27 g/mol
LogP3.82
Rot. Bonds6

About (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid

(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid (PubChem CID 155744379) has the molecular formula C14H15F3O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid
PubChem CID155744379
Molecular FormulaC14H15F3O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid
SMILESC=Cc1cc(C(F)(F)CC)c(O[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C14H15F3O3/c1-4-9-6-10(14(16,17)5-2)12(7-11(9)15)20-8(3)13(18)19/h4,6-8H,1,5H2,2-3H3,(H,18,19)/t8-/m0/s1
InChIKeyHWXNSAQVBKNAQK-QMMMGPOBSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate
CID 166048940
2-[2-(1,1-difluoropropyl)-4-ethenylphenoxy]propanoic acid
CID 175190331
methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
CID 155428689
(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
CID 155744400
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide
CID 155413766
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
(2R)-2-(2-fluoro-4-formylphenoxy)propanoic acid
CID 107685172
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
(2R)-2-(4-ethoxy-2-prop-2-enylphenoxy)propanoic acid
CID 30045988
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid (CID 155744379) is (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid is C=Cc1cc(C(F)(F)CC)c(O[C@@H](C)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid?
The InChIKey is HWXNSAQVBKNAQK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-4-9-6-10(14(16,17)5-2)12(7-11(9)15)20-8(3)13(18)19/h4,6-8H,1,5H2,2-3H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid?
(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid is sourced from PubChem (CID 155744379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).