2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid

C12H14F2O4 — CID 62397851

IUPAC2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1cccc(C(O)C(F)(F)C(=O)O)c1
InChIInChI=1S/C12H14F2O4/c1-7(2)18-9-5-3-4-8(6-9)10(15)12(13,14)11(16)17/h3-7,10,15H,1-2H3,(H,16,17)
InChIKeyFNGMBTDTZCCRMB-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.23
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid

2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 62397851) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid
PubChem CID62397851
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1cccc(C(O)C(F)(F)C(=O)O)c1
InChIInChI=1S/C12H14F2O4/c1-7(2)18-9-5-3-4-8(6-9)10(15)12(13,14)11(16)17/h3-7,10,15H,1-2H3,(H,16,17)
InChIKeyFNGMBTDTZCCRMB-UHFFFAOYSA-N
XLogP2.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 62397060
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
2,2,2-trifluoro-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 62729345
3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
CID 103456619
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-amino-3-methyl-1-(3-propan-2-yloxyphenyl)butan-1-ol
CID 115347510
2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
CID 115824076
2-chloro-2-(3-propan-2-yloxyphenyl)acetamide
CID 62226246
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid (CID 62397851) is 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1cccc(C(O)C(F)(F)C(=O)O)c1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is FNGMBTDTZCCRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-7(2)18-9-5-3-4-8(6-9)10(15)12(13,14)11(16)17/h3-7,10,15H,1-2H3,(H,16,17).
What are the key properties of 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 260.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 62397851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).