(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid

C14H14F2O3 — CID 155744400

IUPAC(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
SMILESC#Cc1ccc(O[C@@H](C)C(=O)O)c(C(F)(F)CC)c1
InChIInChI=1S/C14H14F2O3/c1-4-10-6-7-12(19-9(3)13(17)18)11(8-10)14(15,16)5-2/h1,6-9H,5H2,2-3H3,(H,17,18)/t9-/m0/s1
InChIKeyHIGMZZCQUKJKHD-VIFPVBQESA-N
MW268.26 g/mol
LogP3.02
Rot. Bonds5

About (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid

(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid (PubChem CID 155744400) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
PubChem CID155744400
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
SMILESC#Cc1ccc(O[C@@H](C)C(=O)O)c(C(F)(F)CC)c1
InChIInChI=1S/C14H14F2O3/c1-4-10-6-7-12(19-9(3)13(17)18)11(8-10)14(15,16)5-2/h1,6-9H,5H2,2-3H3,(H,17,18)/t9-/m0/s1
InChIKeyHIGMZZCQUKJKHD-VIFPVBQESA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,1-difluoropropyl)-4-ethenylphenoxy]propanoic acid
CID 175190331
(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid
CID 155744379
2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
CID 155428689
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
CID 155744382
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 76764759
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
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 115467877
2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 63320537
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid (CID 155744400) is (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid is C#Cc1ccc(O[C@@H](C)C(=O)O)c(C(F)(F)CC)c1.
What is the InChIKey of (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid?
The InChIKey is HIGMZZCQUKJKHD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F2O3/c1-4-10-6-7-12(19-9(3)13(17)18)11(8-10)14(15,16)5-2/h1,6-9H,5H2,2-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid?
(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 3.02, 5 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-ethynylphenoxy]propanoic acid is sourced from PubChem (CID 155744400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).