2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid

C12H14F2O4 — CID 62397060

IUPAC2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(O)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C12H14F2O4/c1-7(2)18-9-5-3-8(4-6-9)10(15)12(13,14)11(16)17/h3-7,10,15H,1-2H3,(H,16,17)
InChIKeyDVBYDRGOUCWRNI-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.23
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid

2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 62397060) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID62397060
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(O)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C12H14F2O4/c1-7(2)18-9-5-3-8(4-6-9)10(15)12(13,14)11(16)17/h3-7,10,15H,1-2H3,(H,16,17)
InChIKeyDVBYDRGOUCWRNI-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-(3-propan-2-yloxyphenyl)propanoic acid
CID 62397851
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
2,2-dimethyl-3-(methylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116953225
2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 114037996
(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
2-ethoxy-2-ethyl-1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 116752665
2-amino-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 24692906
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
1-(difluoromethyl)-4-propan-2-yloxybenzene
CID 130057921
(1S)-2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171250019
2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116918210

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 62397060) is 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccc(C(O)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is DVBYDRGOUCWRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-7(2)18-9-5-3-8(4-6-9)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-(4-propan-2-yloxyphenyl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(4-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-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 62397060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).