3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid

C12H10F2O3 — CID 178006970

IUPAC3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid
SMILESC#CCOc1cc(F)c(CCC(=O)O)c(F)c1
InChIInChI=1S/C12H10F2O3/c1-2-5-17-8-6-10(13)9(11(14)7-8)3-4-12(15)16/h1,6-7H,3-5H2,(H,15,16)
InChIKeyAAMGBQUXOAFXIN-UHFFFAOYSA-N
MW240.20 g/mol
LogP1.99
Rot. Bonds5

About 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid

3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid (PubChem CID 178006970) has the molecular formula C12H10F2O3 and a molecular weight of 240.20 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid
PubChem CID178006970
Molecular FormulaC12H10F2O3
Molecular Weight240.20 g/mol
Exact Mass240.06
IUPAC Name3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid
SMILESC#CCOc1cc(F)c(CCC(=O)O)c(F)c1
InChIInChI=1S/C12H10F2O3/c1-2-5-17-8-6-10(13)9(11(14)7-8)3-4-12(15)16/h1,6-7H,3-5H2,(H,15,16)
InChIKeyAAMGBQUXOAFXIN-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 51.99
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

4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
3-fluoro-5-prop-2-ynoxybenzoic acid
CID 130796858
1-(2-fluoro-4-prop-2-ynoxyphenyl)propan-2-one
CID 125487739
3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid
CID 71413686
3-(2,4-difluoro-6-hydroxyphenyl)propanoic acid
CID 84776661
3-hydroxy-5-prop-2-ynoxybenzoic acid
CID 126554349
1-bromo-2-fluoro-4-prop-2-ynoxybenzene
CID 65204026
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
CID 23114944
6-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methylpyridin-2-one
CID 153055474
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
CID 59806471

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid?
The IUPAC name of 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid (CID 178006970) is 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid is C#CCOc1cc(F)c(CCC(=O)O)c(F)c1.
What is the InChIKey of 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid?
The InChIKey is AAMGBQUXOAFXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3/c1-2-5-17-8-6-10(13)9(11(14)7-8)3-4-12(15)16/h1,6-7H,3-5H2,(H,15,16).
What are the key properties of 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid?
3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid has a molecular weight of 240.20 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid is sourced from PubChem (CID 178006970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).